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ENAMINE-ZINC03244610

 MMsINC code: MMs01326852
Type: Neutral
Formula: C18H19N3O
SMILES:   O(CCNc1nnc(c2c1cccc2)-c1ccc(cc1)C)C
InChI:   InChI=1/C18H19N3O/c1-13-7-9-14(10-8-13)17-15-5-3-4-6-16(15)18(21-20-17)19-11-12-22-2/h3-10H,11-12H2,1-2H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.37 g/mol  logS: -5.1169  SlogP: 3.66352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266226  Sterimol/B1: 3.01813  Sterimol/B2: 3.07159  Sterimol/B3: 3.12956
  Sterimol/B4: 6.7115  Sterimol/L: 17.9176 
 
 Surface and Volume Properties
  Accessible surface: 565.227  Positive charged surface: 372.448  Negative charged surface: 180.327  Volume: 296.625
  Hydrophobic surface: 504.291  Hydrophilic surface: 60.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.