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CHEMDIV-ZINC01467515

 MMsINC code: MMs00866532
Type: Neutral
Formula: C23H24N6
SMILES:   n1cnc2n(ncc2c1N1CC(N(CC1)c1cc(ccc1)C)C)-c1ccccc1
InChI:   InChI=1/C23H24N6/c1-17-7-6-10-20(13-17)28-12-11-27(15-18(28)2)22-21-14-26-29(23(21)25-16-24-22)19-8-4-3-5-9-19/h3-10,13-14,16,18H,11-12,15H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=218.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.487 g/mol  logS: -5.96322  SlogP: 3.83902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430165  Sterimol/B1: 2.12619  Sterimol/B2: 2.27092  Sterimol/B3: 5.6512
  Sterimol/B4: 7.17897  Sterimol/L: 20.3933 
 
 Surface and Volume Properties
  Accessible surface: 658.681  Positive charged surface: 449.365  Negative charged surface: 205.234  Volume: 383.375
  Hydrophobic surface: 564.292  Hydrophilic surface: 94.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.