3-(benzotriazol-1-yl)-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]propanamide
Formula:C20H22N6OCl2
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
3-(benzotriazol-1-yl)-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]propanamide is a drug-like molecule.
| MolName | 3-(benzotriazol-1-yl)-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]propanamide |
| MolecularFormula | C20H22N6OCl2 |
| Smiles | O=C(CCn1nnc2c1cccc2)N/N=C\c(cc1)ccc1N(CCCl)CCCl |
| InChI | InChI=1S/C20H22Cl2N6O/c21-10-13-27(14-11-22)17-7-5-16(6-8-17)15-23-25-20(29)9-12-28-19-4-2-1-3-18(19)24-26-28/h1-8,15H,9-14H2,(H,25,29) |
| InChIK | PZLHZWGSOUFNNV-UHFFFAOYSA-N |
| TotalMolweight | 433.342 |
| Molweight | 433.342 |
| MonoisotopicMass | 432.123213 |
| CLogP | 3.4655 |
| CLogS | -5.048 |
| H Acceptors | 7 |
| H Donors | 1 |
| TotalSurfaceArea | 332.01 |
| Relative PSA | 0.20593 |
| PolarSurfaceArea | 75.41 |
| Druglikeness | 3.2642 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | acyl-hydrazone; imine/hydrazone of aldehyde |
| Shape Index | 0.65517 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 10 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 6 |
| Symmetricatoms | 5 |
| Amines | 1 |
| Aromatic Amines | 1 |
| Aromatic Nitrogens | 3 |
| StereoCon |
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1 - 3-(benzotriazol-1-yl)-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]propanamide | 2 - 3-(benzotriazol-1-yl)-N-[(Z)-[4-[bis(2-chloroethyl)amino]phenyl]methylideneamino]propanamide
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