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CHEMBRIDGE-ZINC02714321

 MMsINC code: MMs00713901
Type: Neutral
Formula: C23H24N4O
SMILES:   O(CCCNc1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C)C
InChI:   InChI=1/C23H24N4O/c1-17-9-11-19(12-10-17)27-15-20(18-7-4-3-5-8-18)21-22(24-13-6-14-28-2)25-16-26-23(21)27/h3-5,7-12,15-16H,6,13-14H2,1-2H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.472 g/mol  logS: -6.885  SlogP: 4.84432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307747  Sterimol/B1: 3.08354  Sterimol/B2: 3.27159  Sterimol/B3: 4.74714
  Sterimol/B4: 7.31455  Sterimol/L: 20.6061 
 
 Surface and Volume Properties
  Accessible surface: 685.56  Positive charged surface: 479.29  Negative charged surface: 201.095  Volume: 382.125
  Hydrophobic surface: 604.413  Hydrophilic surface: 81.147
 
 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.