MolName : N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-[[(E)-3-(furan-3-yl)prop-2-enoyl]amino]piperidine-4-carboxamide |
MolecularFormula : C22H25N4O4Cl |
Smiles : O=C(C1(CCNCC1)NC(/C=C/c1cocc1)=O)NCCNC(c(cc1)ccc1Cl)=O |
InChI : InChI=1S/C22H25ClN4O4/c23-18-4-2-17(3-5-18)20(29)25-12-13-26-21(30)22(8-10-24-11-9-22)27-19(28)6-1-16-7-14-31-15-16/h1-7,14-15,24H,8-13H2,(H,25,29)(H,26,30)(H,27,28) |
InChIK : QSPQVRLMWMBGMZ-UHFFFAOYSA-N |
TotalMolweight : 444.918 |
Molweight : 444.918 |
MonoisotopicMass : 444.156433 |
CLogP : 1.3257 |
CLogS : -3.747 |
H Acceptors : 8 |
H Donors : 4 |
TotalSurfaceArea : 343.19 |
Relative PSA : 0.28867 |
PolarSurfaceArea : 112.47 |
Druglikeness : 3.6934 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6129 |
Fragments : 1 |
Non HAtoms : 31 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amides : 3 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
StereoCon : |
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off |