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PUBCHEM-ZINC02953310

 MMsINC code: MMs02965964
Type: Neutral
Formula: C25H22ClN3O4
SMILES:   Clc1cc(\N=C/2\Oc3c(C=C\2C(=O)Nc2cc(ccc2)C)c(cnc3C)CO)ccc1OC
InChI:   InChI=1/C25H22ClN3O4/c1-14-5-4-6-17(9-14)28-24(31)20-11-19-16(13-30)12-27-15(2)23(19)33-25(20)29-18-7-8-22(32-3)21(26)10-18/h4-12,30H,13H2,1-3H3,(H,28,31)/b29-25+

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Potential Energy
Epot(MMFF94)=166.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.921 g/mol  logS: -6.78051  SlogP: 5.26384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122898  Sterimol/B1: 2.28993  Sterimol/B2: 2.73467  Sterimol/B3: 5.69687
  Sterimol/B4: 10.0435  Sterimol/L: 16.1997 
 
 Surface and Volume Properties
  Accessible surface: 689.225  Positive charged surface: 439.35  Negative charged surface: 249.875  Volume: 421
  Hydrophobic surface: 569.152  Hydrophilic surface: 120.073
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.