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ENAMINE-ZINC05784300

 MMsINC code: MMs01638230
Type: Neutral
Formula: C21H25ClN2O2
SMILES:   Clc1ccc(OCc2ccc(cc2)C(=O)N\N=C(/C(CC)C)\C)cc1C
InChI:   InChI=1/C21H25ClN2O2/c1-5-14(2)16(4)23-24-21(25)18-8-6-17(7-9-18)13-26-19-10-11-20(22)15(3)12-19/h6-12,14H,5,13H2,1-4H3,(H,24,25)/b23-16+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=110.209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.896 g/mol  logS: -5.71557  SlogP: 5.64562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381454  Sterimol/B1: 3.39748  Sterimol/B2: 3.73352  Sterimol/B3: 4.26263
  Sterimol/B4: 4.81154  Sterimol/L: 22.9773 
 
 Surface and Volume Properties
  Accessible surface: 692.881  Positive charged surface: 396.033  Negative charged surface: 296.848  Volume: 370.375
  Hydrophobic surface: 590.959  Hydrophilic surface: 101.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.