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CHEMDIV-ZINC05148523

 MMsINC code: MMs00992269
Type: Neutral
Formula: C17H20ClN3O2
SMILES:   Clc1cc(NC(=O)Cn2nc3CCC(Cc3c2)C)ccc1OC
InChI:   InChI=1/C17H20ClN3O2/c1-11-3-5-15-12(7-11)9-21(20-15)10-17(22)19-13-4-6-16(23-2)14(18)8-13/h4,6,8-9,11H,3,5,7,10H2,1-2H3,(H,19,22)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=81.9953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.819 g/mol  logS: -4.10006  SlogP: 3.57494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440898  Sterimol/B1: 2.53963  Sterimol/B2: 3.54433  Sterimol/B3: 4.96796
  Sterimol/B4: 5.53658  Sterimol/L: 17.7488 
 
 Surface and Volume Properties
  Accessible surface: 600.314  Positive charged surface: 415.955  Negative charged surface: 184.359  Volume: 313.625
  Hydrophobic surface: 505.374  Hydrophilic surface: 94.94
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.