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CHEMDIV-ZINC02974903

 MMsINC code: MMs00900300
Type: Neutral
Formula: C26H28N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3N2CC(CCC2)C)-c2ccccc2)cc1
InChI:   InChI=1/C26H28N4O/c1-3-31-22-13-11-21(12-14-22)30-17-23(20-9-5-4-6-10-20)24-25(27-18-28-26(24)30)29-15-7-8-19(2)16-29/h4-6,9-14,17-19H,3,7-8,15-16H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -7.53113  SlogP: 5.7225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590918  Sterimol/B1: 4.18049  Sterimol/B2: 4.29942  Sterimol/B3: 5.06205
  Sterimol/B4: 6.77389  Sterimol/L: 19.8039 
 
 Surface and Volume Properties
  Accessible surface: 704.588  Positive charged surface: 484.795  Negative charged surface: 216.847  Volume: 419.75
  Hydrophobic surface: 589.949  Hydrophilic surface: 114.639
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.