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CHEMSTAR-ZINC04155282

 MMsINC code: MMs01109241
Type: Neutral
Formula: C21H18Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OC(C(=O)N\N=C(/C)\c1cc2c(cc1)cccc2)C
InChI:   InChI=1/C21H18Cl2N2O2/c1-13(16-8-7-15-5-3-4-6-17(15)11-16)24-25-21(26)14(2)27-20-10-9-18(22)12-19(20)23/h3-12,14H,1-2H3,(H,25,26)/b24-13+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=128.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.293 g/mol  logS: -7.5948  SlogP: 5.4543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210126  Sterimol/B1: 2.37937  Sterimol/B2: 3.61326  Sterimol/B3: 5.15754
  Sterimol/B4: 6.63038  Sterimol/L: 21.3646 
 
 Surface and Volume Properties
  Accessible surface: 670.662  Positive charged surface: 299.406  Negative charged surface: 360.94  Volume: 364
  Hydrophobic surface: 593.621  Hydrophilic surface: 77.041
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.