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PUBCHEM-ZINC05816709

 MMsINC code: MMs03395803
Type: Neutral
Formula: C21H20N4O
SMILES:   O=C(N\N=C(/C)\c1c2c3c(CCc3ccc2)cc1)c1n[nH]c(c1)C1CC1
InChI:   InChI=1/C21H20N4O/c1-12(22-25-21(26)19-11-18(23-24-19)13-5-6-13)16-10-9-15-8-7-14-3-2-4-17(16)20(14)15/h2-4,9-11,13H,5-8H2,1H3,(H,23,24)(H,25,26)/b22-12-

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Potential Energy
Epot(MMFF94)=130.389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -5.77184  SlogP: 3.69284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834703  Sterimol/B1: 2.39163  Sterimol/B2: 3.42266  Sterimol/B3: 5.08784
  Sterimol/B4: 8.82634  Sterimol/L: 16.2722 
 
 Surface and Volume Properties
  Accessible surface: 628.204  Positive charged surface: 372.186  Negative charged surface: 247.766  Volume: 339.375
  Hydrophobic surface: 472.217  Hydrophilic surface: 155.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.