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COMGENEX-ZINC06689561

 MMsINC code: MMs01184695
Type: Neutral
Formula: C24H22ClN3O2
SMILES:   Clc1ccc(cc1)C(=O)N(Cc1occc1)Cc1nccn1Cc1ccccc1C
InChI:   InChI=1/C24H22ClN3O2/c1-18-5-2-3-6-20(18)15-27-13-12-26-23(27)17-28(16-22-7-4-14-30-22)24(29)19-8-10-21(25)11-9-19/h2-14H,15-17H2,1H3

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Potential Energy
Epot(MMFF94)=135.4 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.912 g/mol  logS: -6.01855  SlogP: 6.12802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174592  Sterimol/B1: 4.78236  Sterimol/B2: 4.81015  Sterimol/B3: 5.88552
  Sterimol/B4: 8.31995  Sterimol/L: 16.8955 
 
 Surface and Volume Properties
  Accessible surface: 659.304  Positive charged surface: 343.17  Negative charged surface: 316.134  Volume: 398.625
  Hydrophobic surface: 599.483  Hydrophilic surface: 59.821
 
 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.