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CHEMDIV-ZINC02714684

 MMsINC code: MMs00885385
Type: Neutral
Formula: C26H28N4O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3N2CC(CC(C2)C)C)-c2ccccc2)cc1
InChI:   InChI=1/C26H28N4O/c1-18-13-19(2)15-29(14-18)25-24-23(20-7-5-4-6-8-20)16-30(26(24)28-17-27-25)21-9-11-22(31-3)12-10-21/h4-12,16-19H,13-15H2,1-3H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -7.40569  SlogP: 5.5784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865083  Sterimol/B1: 2.21094  Sterimol/B2: 5.68776  Sterimol/B3: 5.95948
  Sterimol/B4: 6.66096  Sterimol/L: 18.4794 
 
 Surface and Volume Properties
  Accessible surface: 660.496  Positive charged surface: 477.575  Negative charged surface: 180.213  Volume: 417.625
  Hydrophobic surface: 559.035  Hydrophilic surface: 101.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.