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CHEMBRIDGE-ZINC04949432

MMsINC code: MMs00813239

Type: Neutral
Formula: C21H22N2O2
SMILES:   O=C(N\C(=C/C=C/c1ccccc1)\C(=O)NC(C)C)c1ccccc1
InChI:   InChI=1/C21H22N2O2/c1-16(2)22-21(25)19(15-9-12-17-10-5-3-6-11-17)23-20(24)18-13-7-4-8-14-18/h3-16H,1-2H3,(H,22,25)(H,23,24)/b12-9+,19-15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.5366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.419 g/mol  logS: -5.51654  SlogP: 3.5383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213197  Sterimol/B1: 2.41648  Sterimol/B2: 2.4872  Sterimol/B3: 4.61309
  Sterimol/B4: 9.05609  Sterimol/L: 18.7785 
 
 Surface and Volume Properties
  Accessible surface: 616.034  Positive charged surface: 345.743  Negative charged surface: 270.291  Volume: 344.375
  Hydrophobic surface: 522.828  Hydrophilic surface: 93.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.