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CHEMDIV-ZINC06800235

 MMsINC code: MMs01028743
Type: Neutral
Formula: C23H22ClN3O
SMILES:   Clc1cc(ccc1)-c1nc(nc-2c1COc1c-2cccc1)N1CC(CCC1)C
InChI:   InChI=1/C23H22ClN3O/c1-15-6-5-11-27(13-15)23-25-21(16-7-4-8-17(24)12-16)19-14-28-20-10-3-2-9-18(20)22(19)26-23/h2-4,7-10,12,15H,5-6,11,13-14H2,1H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.7355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.902 g/mol  logS: -7.47024  SlogP: 5.8591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545543  Sterimol/B1: 2.43821  Sterimol/B2: 4.58194  Sterimol/B3: 7.14892
  Sterimol/B4: 7.42659  Sterimol/L: 15.3625 
 
 Surface and Volume Properties
  Accessible surface: 645.243  Positive charged surface: 389.616  Negative charged surface: 248.7  Volume: 370.125
  Hydrophobic surface: 572.381  Hydrophilic surface: 72.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.