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ENAMINE-ZINC03308111

 MMsINC code: MMs01362321
Type: Neutral
Formula: C23H17N3O3
SMILES:   o1c2c(cc1-c1nn(cc1\C=C(\C#N)/C(OCC)=O)-c1ccccc1)cccc2
InChI:   InChI=1/C23H17N3O3/c1-2-28-23(27)17(14-24)12-18-15-26(19-9-4-3-5-10-19)25-22(18)21-13-16-8-6-7-11-20(16)29-21/h3-13,15H,2H2,1H3/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.407 g/mol  logS: -6.94982  SlogP: 4.75558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211357  Sterimol/B1: 2.87368  Sterimol/B2: 2.88251  Sterimol/B3: 3.36159
  Sterimol/B4: 12.5724  Sterimol/L: 16.6824 
 
 Surface and Volume Properties
  Accessible surface: 677.072  Positive charged surface: 365.711  Negative charged surface: 305.956  Volume: 367
  Hydrophobic surface: 528.552  Hydrophilic surface: 148.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01362322
ENAMINE-ZINC03308111