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ENAMINE-ZINC03182736

MMsINC code: MMs01298231

Type: Neutral
Formula: C22H14N4O
SMILES:   O=C1N2C(=Nc3c1cccc3)C(=Cc1cc3c(nc12)c(cc(c3)C)C)C#N
InChI:   InChI=1/C22H14N4O/c1-12-7-13(2)19-14(8-12)9-15-10-16(11-23)21-24-18-6-4-3-5-17(18)22(27)26(21)20(15)25-19/h3-10H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.381 g/mol  logS: -6.45869  SlogP: 4.46262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00488802  Sterimol/B1: 2.51205  Sterimol/B2: 2.51403  Sterimol/B3: 4.98513
  Sterimol/B4: 6.98294  Sterimol/L: 17.0046 
 
 Surface and Volume Properties
  Accessible surface: 579.799  Positive charged surface: 326.259  Negative charged surface: 248.229  Volume: 330.375
  Hydrophobic surface: 452.98  Hydrophilic surface: 126.819
 
 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: 1

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Ions/Tautomers related molecules: no related molecules available.