MolName : 2-amino-N-[(Z)-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-ylidene)amino]benzamide |
MolecularFormula : C22H25N5O |
Smiles : Nc(cccc1)c1C(N/N=C(/C(C1)CN(C2)CCN1C1)\C12c1ccccc1)=O |
InChI : InChI=1S/C22H25N5O/c23-19-9-5-4-8-18(19)21(28)25-24-20-16-12-26-10-11-27(13-16)15-22(20,14-26)17-6-2-1-3-7-17/h1-9,16H,10-15,23H2,(H,25,28) |
InChIK : BSDPLZFQYYDTBA-UHFFFAOYSA-N |
TotalMolweight : 375.475 |
Molweight : 375.475 |
MonoisotopicMass : 375.20591 |
CLogP : 2.0195 |
CLogS : -3.069 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 279.29 |
Relative PSA : 0.20903 |
PolarSurfaceArea : 73.96 |
Druglikeness : 6.1576 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : acyl-hydrazone |
Shape Index : 0.46429 |
Fragments : 1 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 3 |
Rings Closures : 5 |
Small Rings : 6 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 10 |
Symmetricatoms : 6 |
Amines : 3 |
AlkylAmines : 2 |
Aromatic Amines : 1 |
BasicNitrogens : 2 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |