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COMGENEX-ZINC06690279

 MMsINC code: MMs01185579
Type: Neutral
Formula: C20H21Cl2N3O2
SMILES:   Clc1cc(Cl)ccc1Cn1ccnc1CN(Cc1occc1)C(=O)C(C)C
InChI:   InChI=1/C20H21Cl2N3O2/c1-14(2)20(26)25(12-17-4-3-9-27-17)13-19-23-7-8-24(19)11-15-5-6-16(21)10-18(15)22/h3-10,14H,11-13H2,1-2H3

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Potential Energy
Epot(MMFF94)=70.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.313 g/mol  logS: -4.92192  SlogP: 5.8152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186815  Sterimol/B1: 2.25774  Sterimol/B2: 4.09229  Sterimol/B3: 5.83207
  Sterimol/B4: 7.22352  Sterimol/L: 15.7706 
 
 Surface and Volume Properties
  Accessible surface: 600.171  Positive charged surface: 320.244  Negative charged surface: 279.927  Volume: 373.5
  Hydrophobic surface: 506.939  Hydrophilic surface: 93.232
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.