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ENAMINE-ZINC03185984

 MMsINC code: MMs01299406
Type: Neutral
Formula: C25H19N3O2
SMILES:   O(CC(=O)\N=C\1/N=C2N(Cc3c/1cccc3)C=CC=C2)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H19N3O2/c29-24(17-30-21-13-12-18-7-1-2-8-19(18)15-21)27-25-22-10-4-3-9-20(22)16-28-14-6-5-11-23(28)26-25/h1-15H,16-17H2/b27-25-

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Potential Energy
Epot(MMFF94)=144.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.446 g/mol  logS: -7.16141  SlogP: 4.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198056  Sterimol/B1: 3.13028  Sterimol/B2: 3.54351  Sterimol/B3: 5.90558
  Sterimol/B4: 5.98396  Sterimol/L: 19.3185 
 
 Surface and Volume Properties
  Accessible surface: 682.201  Positive charged surface: 379.002  Negative charged surface: 292.128  Volume: 377.625
  Hydrophobic surface: 621.317  Hydrophilic surface: 60.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.