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CHEMBRIDGE-ZINC00111465

 MMsINC code: MMs00588764
Type: Neutral
Formula: C18H20ClN3O
SMILES:   Clc1cc(C(Nc2nc3c(n2CCC)cccc3)C)c(O)cc1
InChI:   InChI=1/C18H20ClN3O/c1-3-10-22-16-7-5-4-6-15(16)21-18(22)20-12(2)14-11-13(19)8-9-17(14)23/h4-9,11-12,23H,3,10H2,1-2H3,(H,20,21)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=41.4478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.831 g/mol  logS: -5.09322  SlogP: 5.3403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229312  Sterimol/B1: 2.05308  Sterimol/B2: 5.03437  Sterimol/B3: 5.30386
  Sterimol/B4: 9.68449  Sterimol/L: 13.2856 
 
 Surface and Volume Properties
  Accessible surface: 583.151  Positive charged surface: 326.64  Negative charged surface: 256.511  Volume: 320.375
  Hydrophobic surface: 472.995  Hydrophilic surface: 110.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.