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PUBCHEM-ZINC03871083

 MMsINC code: MMs03080182
Type: Neutral
Formula: C23H20N6O
SMILES:   Oc1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(ccc2n1)C1NCCN1
InChI:   InChI=1/C23H20N6O/c30-16-5-1-13(2-6-16)22-26-17-8-4-15(12-20(17)28-22)23-27-18-7-3-14(11-19(18)29-23)21-24-9-10-25-21/h1-8,11-12,21,24-25,30H,9-10H2,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.4434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.454 g/mol  logS: -6.77066  SlogP: 3.7657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00673399  Sterimol/B1: 3.18057  Sterimol/B2: 3.25292  Sterimol/B3: 3.85341
  Sterimol/B4: 5.66088  Sterimol/L: 23.5047 
 
 Surface and Volume Properties
  Accessible surface: 682.001  Positive charged surface: 439.638  Negative charged surface: 242.363  Volume: 372.375
  Hydrophobic surface: 519.367  Hydrophilic surface: 162.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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.