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PUBCHEM-ZINC06446827

 MMsINC code: MMs03738690
Type: Neutral
Formula: C33H24ClN5O
SMILES:   Clc1cc2c(nc(O)c(c2-c2ccccc2)C2=NNC(C2)c2cn(nc2-c2ccccc2)-c2c
cccc2)cc1
InChI:   InChI=1/C33H24ClN5O/c34-23-16-17-27-25(18-23)30(21-10-4-1-5-11-21)31(33(40)35-27)29-19-28(36-37-29)26-20-39(24-14-8-3-9-15-24)38-32(26)22-12-6-2-7-13-22/h1-18,20,28,36H,19H2,(H,35,40)/t28-/m1/s1

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Potential Energy
Epot(MMFF94)=177.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 542.042 g/mol  logS: -9.52812  SlogP: 7.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096035  Sterimol/B1: 2.87591  Sterimol/B2: 4.72932  Sterimol/B3: 5.90257
  Sterimol/B4: 9.16476  Sterimol/L: 20.2713 
 
 Surface and Volume Properties
  Accessible surface: 821.913  Positive charged surface: 397.46  Negative charged surface: 418.352  Volume: 507.625
  Hydrophobic surface: 685.918  Hydrophilic surface: 135.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.