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CHEMDIV-ZINC02926183

 MMsINC code: MMs00892449
Type: Neutral
Formula: C20H20ClN3O2
SMILES:   Clc1cc(-n2c3c(nc2)cc(cc3)C(=O)NC2CCCC2)c(OC)cc1
InChI:   InChI=1/C20H20ClN3O2/c1-26-19-9-7-14(21)11-18(19)24-12-22-16-10-13(6-8-17(16)24)20(25)23-15-4-2-3-5-15/h6-12,15H,2-5H2,1H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=89.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.852 g/mol  logS: -5.40917  SlogP: 4.3599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761218  Sterimol/B1: 2.16461  Sterimol/B2: 2.24247  Sterimol/B3: 6.59397
  Sterimol/B4: 7.4251  Sterimol/L: 17.8203 
 
 Surface and Volume Properties
  Accessible surface: 634.399  Positive charged surface: 392.542  Negative charged surface: 241.857  Volume: 343.875
  Hydrophobic surface: 570.214  Hydrophilic surface: 64.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.