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PUBCHEM-ZINC05974202

 MMsINC code: MMs03469852
Type: Neutral
Formula: C23H20N6O
SMILES:   o1c(ccc1-c1[nH]c2cc(ccc2n1)C=1NCCN=1)-c1ccc(cc1)C=1NCCN=1
InChI:   InChI=1/C23H20N6O/c1-3-15(21-24-9-10-25-21)4-2-14(1)19-7-8-20(30-19)23-28-17-6-5-16(13-18(17)29-23)22-26-11-12-27-22/h1-8,13H,9-12H2,(H,24,25)(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.454 g/mol  logS: -7.23235  SlogP: 3.1895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00321173  Sterimol/B1: 2.3845  Sterimol/B2: 2.3847  Sterimol/B3: 4.46496
  Sterimol/B4: 5.98597  Sterimol/L: 22.8576 
 
 Surface and Volume Properties
  Accessible surface: 697.246  Positive charged surface: 491.307  Negative charged surface: 205.939  Volume: 379
  Hydrophobic surface: 541.669  Hydrophilic surface: 155.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.