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PUBCHEM-ZINC02520291

 MMsINC code: MMs02892389
Type: Neutral
Formula: C32H26ClN5O3
SMILES:   Clc1cccc(NC(=O)C(=O)N\N=C\c2cn(nc2-c2ccc(OCc3ccccc3)cc2)-c2c
cccc2)c1C
InChI:   InChI=1/C32H26ClN5O3/c1-22-28(33)13-8-14-29(22)35-31(39)32(40)36-34-19-25-20-38(26-11-6-3-7-12-26)37-30(25)24-15-17-27(18-16-24)41-21-23-9-4-2-5-10-23/h2-20H,21H2,1H3,(H,35,39)(H,36,40)/b34-19+

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Potential Energy
Epot(MMFF94)=189.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.045 g/mol  logS: -9.02881  SlogP: 6.43532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234082  Sterimol/B1: 2.32897  Sterimol/B2: 4.41433  Sterimol/B3: 6.37324
  Sterimol/B4: 10.7192  Sterimol/L: 22.8316 
 
 Surface and Volume Properties
  Accessible surface: 907.971  Positive charged surface: 485.083  Negative charged surface: 422.888  Volume: 527.25
  Hydrophobic surface: 773.015  Hydrophilic surface: 134.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.