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COMGENEX-ZINC06689658

 MMsINC code: MMs01184810
Type: Neutral
Formula: C17H20ClN3O
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(C(=O)CC)CC=C
InChI:   InChI=1/C17H20ClN3O/c1-3-9-21(17(22)4-2)13-16-19-8-10-20(16)12-14-6-5-7-15(18)11-14/h3,5-8,10-11H,1,4,9,12-13H2,2H3

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Potential Energy
Epot(MMFF94)=48.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.82 g/mol  logS: -2.96262  SlogP: 4.0422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186339  Sterimol/B1: 3.74928  Sterimol/B2: 4.83433  Sterimol/B3: 4.94429
  Sterimol/B4: 7.23396  Sterimol/L: 14.2599 
 
 Surface and Volume Properties
  Accessible surface: 560.19  Positive charged surface: 327.2  Negative charged surface: 232.99  Volume: 314.125
  Hydrophobic surface: 431.014  Hydrophilic surface: 129.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.