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ENAMINE-ZINC02219269

MMsINC code: MMs01248651

Type: Neutral
Formula: C25H22N2O3
SMILES:   O=C1N(CCCC(=O)NC(c2ccccc2)c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C25H22N2O3/c28-22(16-9-17-27-24(29)20-14-7-8-15-21(20)25(27)30)26-23(18-10-3-1-4-11-18)19-12-5-2-6-13-19/h1-8,10-15,23H,9,16-17H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.462 g/mol  logS: -5.72679  SlogP: 4.0641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0669921  Sterimol/B1: 2.52324  Sterimol/B2: 3.67704  Sterimol/B3: 4.11535
  Sterimol/B4: 8.55105  Sterimol/L: 19.581 
 
 Surface and Volume Properties
  Accessible surface: 705.394  Positive charged surface: 392.663  Negative charged surface: 312.731  Volume: 389.625
  Hydrophobic surface: 595.485  Hydrophilic surface: 109.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.