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COMGENEX-ZINC06689445

 MMsINC code: MMs01184569
Type: Neutral
Formula: C17H21Cl2N3O
SMILES:   Clc1cc(ccc1Cl)Cn1ccnc1CN(C(C)C)C(=O)CC
InChI:   InChI=1/C17H21Cl2N3O/c1-4-17(23)22(12(2)3)11-16-20-7-8-21(16)10-13-5-6-14(18)15(19)9-13/h5-9,12H,4,10-11H2,1-3H3

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Potential Energy
Epot(MMFF94)=66.1354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.281 g/mol  logS: -3.8551  SlogP: 4.918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177672  Sterimol/B1: 2.88666  Sterimol/B2: 5.30906  Sterimol/B3: 5.43519
  Sterimol/B4: 6.20339  Sterimol/L: 16.2131 
 
 Surface and Volume Properties
  Accessible surface: 578.788  Positive charged surface: 317.431  Negative charged surface: 261.357  Volume: 331.5
  Hydrophobic surface: 473.214  Hydrophilic surface: 105.574
 
 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.