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CHEMBRIDGE-ZINC04810738

 MMsINC code: MMs00789290
Type: Neutral
Formula: C20H19N3O2
SMILES:   O(C)c1ccc(OC)cc1\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C20H19N3O2/c1-12-7-17-18(8-13(12)2)23-20(22-17)15(11-21)9-14-10-16(24-3)5-6-19(14)25-4/h5-10H,1-4H3,(H,22,23)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.391 g/mol  logS: -5.31924  SlogP: 4.26112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021867  Sterimol/B1: 2.95109  Sterimol/B2: 3.67276  Sterimol/B3: 3.79197
  Sterimol/B4: 7.22357  Sterimol/L: 17.6819 
 
 Surface and Volume Properties
  Accessible surface: 617.543  Positive charged surface: 411.458  Negative charged surface: 206.086  Volume: 328.125
  Hydrophobic surface: 514.673  Hydrophilic surface: 102.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.