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CHEMDIV-ZINC06752944

 MMsINC code: MMs01016119
Type: Neutral
Formula: C20H18ClN3O2
SMILES:   Clc1cc(ccc1)C1N(CCC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C20H18ClN3O2/c1-2-10-24-19(12-6-5-7-13(21)11-12)16-17(22-23-18(16)20(24)26)14-8-3-4-9-15(14)25/h3-9,11,19,25H,2,10H2,1H3,(H,22,23)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=111.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.836 g/mol  logS: -5.20078  SlogP: 4.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121242  Sterimol/B1: 3.03472  Sterimol/B2: 5.19854  Sterimol/B3: 5.86109
  Sterimol/B4: 5.93515  Sterimol/L: 15.0623 
 
 Surface and Volume Properties
  Accessible surface: 565.862  Positive charged surface: 314.548  Negative charged surface: 251.314  Volume: 335.625
  Hydrophobic surface: 399.549  Hydrophilic surface: 166.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.