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CHEMDIV-ZINC07003821

 MMsINC code: MMs01070204
Type: Neutral
Formula: C26H28N4O
SMILES:   O=C(NCCCc1ccccc1)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC
InChI:   InChI=1/C26H28N4O/c1-4-20-12-14-22(15-13-20)30-25-24(19(3)29-30)23(17-18(2)28-25)26(31)27-16-8-11-21-9-6-5-7-10-21/h5-7,9-10,12-15,17H,4,8,11,16H2,1-3H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.537 g/mol  logS: -7.15758  SlogP: 4.96228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032992  Sterimol/B1: 3.58919  Sterimol/B2: 4.5326  Sterimol/B3: 5.31896
  Sterimol/B4: 5.79116  Sterimol/L: 23.9641 
 
 Surface and Volume Properties
  Accessible surface: 761.602  Positive charged surface: 482.39  Negative charged surface: 273.517  Volume: 426.375
  Hydrophobic surface: 696.118  Hydrophilic surface: 65.484
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.