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CHEMDIV-ZINC02715186

 MMsINC code: MMs00885466
Type: Neutral
Formula: C26H28N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3N2CCCCCC2)-c2ccccc2)cc1
InChI:   InChI=1/C26H28N4O/c1-2-31-22-14-12-21(13-15-22)30-18-23(20-10-6-5-7-11-20)24-25(27-19-28-26(24)30)29-16-8-3-4-9-17-29/h5-7,10-15,18-19H,2-4,8-9,16-17H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -7.53113  SlogP: 5.8666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547484  Sterimol/B1: 3.86102  Sterimol/B2: 4.04956  Sterimol/B3: 5.54825
  Sterimol/B4: 5.89658  Sterimol/L: 19.4046 
 
 Surface and Volume Properties
  Accessible surface: 675.467  Positive charged surface: 486.71  Negative charged surface: 185.77  Volume: 416
  Hydrophobic surface: 579.763  Hydrophilic surface: 95.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.