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NCID-ZINC05891960

 MMsINC code: MMs02510820
Type: Neutral
Formula: C20H18Cl4N2O2
SMILES:   Clc1cc(ccc1Cl)C(NO)C/1CCC\C(=C\c2cc(Cl)c(Cl)cc2)\C\1=N/O
InChI:   InChI=1/C20H18Cl4N2O2/c21-15-6-4-11(9-17(15)23)8-12-2-1-3-14(19(12)25-27)20(26-28)13-5-7-16(22)18(24)10-13/h4-10,14,20,26-28H,1-3H2/b12-8-,25-19+/t14-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=137.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.188 g/mol  logS: -6.72446  SlogP: 7.1295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197842  Sterimol/B1: 2.81101  Sterimol/B2: 4.99181  Sterimol/B3: 5.3547
  Sterimol/B4: 7.52649  Sterimol/L: 13.324 
 
 Surface and Volume Properties
  Accessible surface: 599.7  Positive charged surface: 270.145  Negative charged surface: 329.555  Volume: 382.5
  Hydrophobic surface: 501.246  Hydrophilic surface: 98.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.