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CHEMDIV-ZINC02465994

 MMsINC code: MMs00878284
Type: Neutral
Formula: C22H18N4O2
SMILES:   o1nc(c2CCc3c(-c12)cccc3)C(=O)Nc1n(nc(c1)C)-c1ccccc1
InChI:   InChI=1/C22H18N4O2/c1-14-13-19(26(24-14)16-8-3-2-4-9-16)23-22(27)20-18-12-11-15-7-5-6-10-17(15)21(18)28-25-20/h2-10,13H,11-12H2,1H3,(H,23,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -5.86023  SlogP: 4.18656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159827  Sterimol/B1: 2.15109  Sterimol/B2: 2.52736  Sterimol/B3: 3.37956
  Sterimol/B4: 10.1121  Sterimol/L: 18.0433 
 
 Surface and Volume Properties
  Accessible surface: 633.862  Positive charged surface: 358.997  Negative charged surface: 274.865  Volume: 349
  Hydrophobic surface: 567.292  Hydrophilic surface: 66.57
 
 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.