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CHEMBRIDGE-ZINC02931963

 MMsINC code: MMs00742149
Type: Neutral
Formula: C18H17N3O2
SMILES:   Oc1ccc(NC(=O)\C(=C/c2ccc(N(C)C)cc2)\C#N)cc1
InChI:   InChI=1/C18H17N3O2/c1-21(2)16-7-3-13(4-8-16)11-14(12-19)18(23)20-15-5-9-17(22)10-6-15/h3-11,22H,1-2H3,(H,20,23)/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.353 g/mol  logS: -3.81311  SlogP: 3.00388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932336  Sterimol/B1: 2.35544  Sterimol/B2: 3.12582  Sterimol/B3: 4.72915
  Sterimol/B4: 9.1779  Sterimol/L: 14.586 
 
 Surface and Volume Properties
  Accessible surface: 571.748  Positive charged surface: 375.797  Negative charged surface: 195.951  Volume: 302.625
  Hydrophobic surface: 431.229  Hydrophilic surface: 140.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.