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COMGENEX-ZINC06689204

 MMsINC code: MMs01184300
Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1cc(ccc1)Cn1ccnc1CN(C(=O)c1cc(OC)ccc1)CC=C
InChI:   InChI=1/C22H22ClN3O2/c1-3-11-26(22(27)18-7-5-9-20(14-18)28-2)16-21-24-10-12-25(21)15-17-6-4-8-19(23)13-17/h3-10,12-14H,1,11,15-16H2,2H3

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Potential Energy
Epot(MMFF94)=151.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -4.57177  SlogP: 4.9546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621486  Sterimol/B1: 3.51418  Sterimol/B2: 4.46132  Sterimol/B3: 4.96058
  Sterimol/B4: 7.00692  Sterimol/L: 18.5373 
 
 Surface and Volume Properties
  Accessible surface: 655.839  Positive charged surface: 385.354  Negative charged surface: 270.485  Volume: 377.375
  Hydrophobic surface: 541.399  Hydrophilic surface: 114.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.