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CHEMDIV-ZINC05343997

 MMsINC code: MMs00995827
Type: Neutral
Formula: C20H18ClN3O3
SMILES:   Clc1ccc(cc1)C1N(CCOC)C(=O)c2[nH]nc(c12)-c1ccccc1O
InChI:   InChI=1/C20H18ClN3O3/c1-27-11-10-24-19(12-6-8-13(21)9-7-12)16-17(22-23-18(16)20(24)26)14-4-2-3-5-15(14)25/h2-9,19,25H,10-11H2,1H3,(H,22,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=97.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.835 g/mol  logS: -4.81444  SlogP: 3.7228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230905  Sterimol/B1: 2.86971  Sterimol/B2: 3.6012  Sterimol/B3: 5.44858
  Sterimol/B4: 9.13265  Sterimol/L: 15.1 
 
 Surface and Volume Properties
  Accessible surface: 611.438  Positive charged surface: 374.416  Negative charged surface: 237.023  Volume: 346.75
  Hydrophobic surface: 471.029  Hydrophilic surface: 140.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.