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ENAMINE-ZINC05211229

 MMsINC code: MMs01597635
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1ccccc1C(NC(=O)COC(=O)c1c(n(nc1C)-c1ccccc1)C)C
InChI:   InChI=1/C22H22ClN3O3/c1-14(18-11-7-8-12-19(18)23)24-20(27)13-29-22(28)21-15(2)25-26(16(21)3)17-9-5-4-6-10-17/h4-12,14H,13H2,1-3H3,(H,24,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=106.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.54927  SlogP: 4.27224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557756  Sterimol/B1: 2.29532  Sterimol/B2: 4.44416  Sterimol/B3: 4.46882
  Sterimol/B4: 7.81755  Sterimol/L: 21.4507 
 
 Surface and Volume Properties
  Accessible surface: 715.772  Positive charged surface: 369.687  Negative charged surface: 346.084  Volume: 388.375
  Hydrophobic surface: 608.687  Hydrophilic surface: 107.085
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.