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CHEMSTAR-ZINC04150417

 MMsINC code: MMs01108672
Type: Neutral
Formula: C19H20Cl2N2O2
SMILES:   Clc1cc(Cl)ccc1OCCCC(=O)N\N=C\C(C)c1ccccc1
InChI:   InChI=1/C19H20Cl2N2O2/c1-14(15-6-3-2-4-7-15)13-22-23-19(24)8-5-11-25-18-10-9-16(20)12-17(18)21/h2-4,6-7,9-10,12-14H,5,8,11H2,1H3,(H,23,24)/b22-13+/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=87.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.287 g/mol  logS: -5.43048  SlogP: 5.0581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461769  Sterimol/B1: 2.28906  Sterimol/B2: 2.32689  Sterimol/B3: 5.86678
  Sterimol/B4: 6.22251  Sterimol/L: 21.8065 
 
 Surface and Volume Properties
  Accessible surface: 687.651  Positive charged surface: 358.408  Negative charged surface: 329.243  Volume: 350.125
  Hydrophobic surface: 590.346  Hydrophilic surface: 97.305
 
 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.