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PUBCHEM-ZINC05974179

 MMsINC code: MMs03469834
Type: Neutral
Formula: C23H18N6O
SMILES:   Oc1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(ccc2n1)C=1NCCN=1
InChI:   InChI=1/C23H18N6O/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/h1-8,11-12,30H,9-10H2,(H,24,25)(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.438 g/mol  logS: -7.62339  SlogP: 3.8286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00207979  Sterimol/B1: 2.30829  Sterimol/B2: 2.47426  Sterimol/B3: 3.89743
  Sterimol/B4: 5.57531  Sterimol/L: 23.4861 
 
 Surface and Volume Properties
  Accessible surface: 673.021  Positive charged surface: 431.129  Negative charged surface: 241.892  Volume: 367.25
  Hydrophobic surface: 498.426  Hydrophilic surface: 174.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.