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ENAMINE-ZINC03185983

 MMsINC code: MMs01299405
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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.964 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: 0.0320572  Sterimol/B1: 2.64165  Sterimol/B2: 4.28291  Sterimol/B3: 4.59077
  Sterimol/B4: 5.7424  Sterimol/L: 20.3466 
 
 Surface and Volume Properties
  Accessible surface: 661.984  Positive charged surface: 357.474  Negative charged surface: 294.667  Volume: 375
  Hydrophobic surface: 583.459  Hydrophilic surface: 78.525
 
 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.