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CHEMBLOCK-ZINC01426371

 MMsINC code: MMs00521194
Type: Neutral
Formula: C22H22N4O2
SMILES:   O=C(N1CCCC1)c1cnn(c1NC(=O)c1cc(ccc1)C)-c1ccccc1
InChI:   InChI=1/C22H22N4O2/c1-16-8-7-9-17(14-16)21(27)24-20-19(22(28)25-12-5-6-13-25)15-23-26(20)18-10-3-2-4-11-18/h2-4,7-11,14-15H,5-6,12-13H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=149.259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.444 g/mol  logS: -4.88648  SlogP: 3.66902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539081  Sterimol/B1: 2.43306  Sterimol/B2: 3.53069  Sterimol/B3: 4.57676
  Sterimol/B4: 8.91872  Sterimol/L: 16.6866 
 
 Surface and Volume Properties
  Accessible surface: 632.847  Positive charged surface: 401.941  Negative charged surface: 230.906  Volume: 362.75
  Hydrophobic surface: 566.687  Hydrophilic surface: 66.16
 
 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.