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ENAMINE-ZINC04995310

 MMsINC code: MMs01573392
Type: Neutral
Formula: C25H19N3O
SMILES:   O=C(Nc1n2c(nc1-c1cc3c(cc1)cccc3)C=CC=C2)Cc1ccccc1
InChI:   InChI=1/C25H19N3O/c29-23(16-18-8-2-1-3-9-18)27-25-24(26-22-12-6-7-15-28(22)25)21-14-13-19-10-4-5-11-20(19)17-21/h1-15,17H,16H2,(H,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.447 g/mol  logS: -7.2315  SlogP: 5.38197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036076  Sterimol/B1: 2.8869  Sterimol/B2: 3.18735  Sterimol/B3: 3.9869
  Sterimol/B4: 9.37316  Sterimol/L: 18.5375 
 
 Surface and Volume Properties
  Accessible surface: 656.462  Positive charged surface: 353.567  Negative charged surface: 292.53  Volume: 371.625
  Hydrophobic surface: 621.383  Hydrophilic surface: 35.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.