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ENAMINE-ZINC06566969

MMsINC code: MMs01675936

Type: Neutral
Formula: C18H16N4O
SMILES:   O=C(Nc1[nH]c2c(n1)cccc2)CCc1c2c([nH]c1)cccc2
InChI:   InChI=1/C18H16N4O/c23-17(22-18-20-15-7-3-4-8-16(15)21-18)10-9-12-11-19-14-6-2-1-5-13(12)14/h1-8,11,19H,9-10H2,(H2,20,21,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=30.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.353 g/mol  logS: -4.6096  SlogP: 3.61547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447978  Sterimol/B1: 2.53851  Sterimol/B2: 3.40344  Sterimol/B3: 4.2159
  Sterimol/B4: 6.82672  Sterimol/L: 18.7065 
 
 Surface and Volume Properties
  Accessible surface: 561.858  Positive charged surface: 333.564  Negative charged surface: 223.575  Volume: 291.125
  Hydrophobic surface: 416.02  Hydrophilic surface: 145.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.