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PUBCHEM-ZINC00653943

 MMsINC code: MMs02721063
Type: Neutral
Formula: C19H18ClN3O2
SMILES:   Clc1ccccc1OCc1ccc(cc1)C(=O)NCc1n(ncc1)C
InChI:   InChI=1/C19H18ClN3O2/c1-23-16(10-11-22-23)12-21-19(24)15-8-6-14(7-9-15)13-25-18-5-3-2-4-17(18)20/h2-11H,12-13H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=70.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.825 g/mol  logS: -4.33445  SlogP: 4.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600758  Sterimol/B1: 2.11476  Sterimol/B2: 3.45083  Sterimol/B3: 5.63245
  Sterimol/B4: 6.11299  Sterimol/L: 19.0624 
 
 Surface and Volume Properties
  Accessible surface: 642.483  Positive charged surface: 374.062  Negative charged surface: 268.421  Volume: 335.125
  Hydrophobic surface: 566.72  Hydrophilic surface: 75.763
 
 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.