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IFLAB-ZINC05256091

 MMsINC code: MMs02085785
Type: Neutral
Formula: C22H22ClN3O2
SMILES:   Clc1ccc(cc1)C1N(CCn2c1ccc2)C(=O)Nc1ccc(OCC)cc1
InChI:   InChI=1/C22H22ClN3O2/c1-2-28-19-11-9-18(10-12-19)24-22(27)26-15-14-25-13-3-4-20(25)21(26)16-5-7-17(23)8-6-16/h3-13,21H,2,14-15H2,1H3,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.89 g/mol  logS: -4.60887  SlogP: 5.5392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648726  Sterimol/B1: 3.57688  Sterimol/B2: 4.15708  Sterimol/B3: 5.28517
  Sterimol/B4: 6.89234  Sterimol/L: 18.1198 
 
 Surface and Volume Properties
  Accessible surface: 664.246  Positive charged surface: 402.92  Negative charged surface: 261.326  Volume: 374.25
  Hydrophobic surface: 594.509  Hydrophilic surface: 69.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.