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COMGENEX-ZINC06690231

 MMsINC code: MMs01185511
Type: Neutral
Formula: C17H19Cl2N3O
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CN(C(=O)CC)CC=C
InChI:   InChI=1/C17H19Cl2N3O/c1-3-8-22(17(23)4-2)12-16-20-7-9-21(16)11-13-5-6-14(18)15(19)10-13/h3,5-7,9-10H,1,4,8,11-12H2,2H3

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Potential Energy
Epot(MMFF94)=56.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.265 g/mol  logS: -3.69691  SlogP: 4.6956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118629  Sterimol/B1: 3.40487  Sterimol/B2: 4.52302  Sterimol/B3: 5.57336
  Sterimol/B4: 6.31534  Sterimol/L: 16.1197 
 
 Surface and Volume Properties
  Accessible surface: 582.164  Positive charged surface: 309.255  Negative charged surface: 272.909  Volume: 330.125
  Hydrophobic surface: 449.122  Hydrophilic surface: 133.042
 
 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.