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CHEMBRIDGE-ZINC00232174

MMsINC code: MMs00597074

Type: Neutral
Formula: C18H22N4O
SMILES:   O(C)c1ccccc1N1CCN(\N=C(/C)\c2ccncc2)CC1
InChI:   InChI=1/C18H22N4O/c1-15(16-7-9-19-10-8-16)20-22-13-11-21(12-14-22)17-5-3-4-6-18(17)23-2/h3-10H,11-14H2,1-2H3/b20-15-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=178.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.401 g/mol  logS: -2.22762  SlogP: 2.6364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869232  Sterimol/B1: 2.53142  Sterimol/B2: 3.64305  Sterimol/B3: 3.77245
  Sterimol/B4: 7.20522  Sterimol/L: 15.2296 
 
 Surface and Volume Properties
  Accessible surface: 568.847  Positive charged surface: 438.181  Negative charged surface: 130.665  Volume: 317.25
  Hydrophobic surface: 522.941  Hydrophilic surface: 45.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.