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PUBCHEM-ZINC02520046

 MMsINC code: MMs02892183
Type: Neutral
Formula: C31H24ClN5O3
SMILES:   Clc1ccc(NC(=O)C(=O)N\N=C\c2cn(nc2-c2ccc(OCc3ccccc3)cc2)-c2cc
ccc2)cc1
InChI:   InChI=1/C31H24ClN5O3/c32-25-13-15-26(16-14-25)34-30(38)31(39)35-33-19-24-20-37(27-9-5-2-6-10-27)36-29(24)23-11-17-28(18-12-23)40-21-22-7-3-1-4-8-22/h1-20H,21H2,(H,34,38)(H,35,39)/b33-19+

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Potential Energy
Epot(MMFF94)=179.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.018 g/mol  logS: -8.86834  SlogP: 6.1269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226171  Sterimol/B1: 2.71172  Sterimol/B2: 3.29429  Sterimol/B3: 3.2973
  Sterimol/B4: 13.9586  Sterimol/L: 22.5894 
 
 Surface and Volume Properties
  Accessible surface: 881.786  Positive charged surface: 449.912  Negative charged surface: 431.874  Volume: 509.625
  Hydrophobic surface: 747.187  Hydrophilic surface: 134.599
 
 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.