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PHARMEK-ZINC01740294

 MMsINC code: MMs02621491
Type: Neutral
Formula: C32H26ClN7O
SMILES:   Clc1cc(ccc1)C1N2C(=Nc3n(nc(c13)C)-c1ncccc1)C(=Nc1c2cccc1)Nc1
ccccc1OCC
InChI:   InChI=1/C32H26ClN7O/c1-3-41-26-16-7-5-14-24(26)36-30-32-37-31-28(20(2)38-40(31)27-17-8-9-18-34-27)29(21-11-10-12-22(33)19-21)39(32)25-15-6-4-13-23(25)35-30/h4-19,29H,3H2,1-2H3,(H,35,36)/t29-/m1/s1

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Potential Energy
Epot(MMFF94)=212.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.061 g/mol  logS: -8.50303  SlogP: 7.51862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116431  Sterimol/B1: 4.40815  Sterimol/B2: 5.457  Sterimol/B3: 7.18006
  Sterimol/B4: 8.97186  Sterimol/L: 16.6223 
 
 Surface and Volume Properties
  Accessible surface: 825.05  Positive charged surface: 472.733  Negative charged surface: 352.317  Volume: 518.375
  Hydrophobic surface: 750.39  Hydrophilic surface: 74.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.