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CHEMDIV-ZINC02714724

 MMsINC code: MMs00885393
Type: Neutral
Formula: C26H28N4O
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NC2CCCCCC2)-c2ccccc2)cc1
InChI:   InChI=1/C26H28N4O/c1-31-22-15-13-21(14-16-22)30-17-23(19-9-5-4-6-10-19)24-25(27-18-28-26(24)30)29-20-11-7-2-3-8-12-20/h4-6,9-10,13-18,20H,2-3,7-8,11-12H2,1H3,(H,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -8.10341  SlogP: 6.2308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497633  Sterimol/B1: 3.23447  Sterimol/B2: 3.34009  Sterimol/B3: 3.85586
  Sterimol/B4: 8.87535  Sterimol/L: 19.7283 
 
 Surface and Volume Properties
  Accessible surface: 700.887  Positive charged surface: 489.872  Negative charged surface: 206.481  Volume: 414.5
  Hydrophobic surface: 633.273  Hydrophilic surface: 67.614
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.