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CHEMDIV-ZINC06748262

 MMsINC code: MMs01010599
Type: Neutral
Formula: C23H22N6O
SMILES:   O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2)C1CCN(CC1)c1ncccn1
InChI:   InChI=1/C23H22N6O/c30-22(17-8-13-28(14-9-17)23-24-10-4-11-25-23)26-19-6-3-5-18(15-19)20-16-29-12-2-1-7-21(29)27-20/h1-7,10-12,15-17H,8-9,13-14H2,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.47 g/mol  logS: -4.7482  SlogP: 3.6927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350561  Sterimol/B1: 2.55882  Sterimol/B2: 3.88505  Sterimol/B3: 4.09832
  Sterimol/B4: 10.1018  Sterimol/L: 20.7689 
 
 Surface and Volume Properties
  Accessible surface: 692.377  Positive charged surface: 468.358  Negative charged surface: 224.019  Volume: 382.125
  Hydrophobic surface: 599.25  Hydrophilic surface: 93.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.