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CHEMBRIDGE-ZINC02964454

 MMsINC code: MMs00743819
Type: Neutral
Formula: C26H28ClN3O
SMILES:   Clc1cc2nc(n(c2cc1)-c1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C)-c1cccnc1
InChI:   InChI=1/C26H28ClN3O/c1-25(2,3)19-13-18(14-20(23(19)31)26(4,5)6)30-22-10-9-17(27)12-21(22)29-24(30)16-8-7-11-28-15-16/h7-15,31H,1-6H3

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Potential Energy
Epot(MMFF94)=165.959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.983 g/mol  logS: -8.73457  SlogP: 7.0415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.342392  Sterimol/B1: 2.6179  Sterimol/B2: 3.8637  Sterimol/B3: 6.8555
  Sterimol/B4: 8.28551  Sterimol/L: 13.9405 
 
 Surface and Volume Properties
  Accessible surface: 687.086  Positive charged surface: 398.658  Negative charged surface: 288.428  Volume: 423.875
  Hydrophobic surface: 543.299  Hydrophilic surface: 143.787
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.