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ENAMINE-ZINC05211596

 MMsINC code: MMs01597868
Type: Neutral
Formula: C20H24ClN3O3
SMILES:   Clc1n(nc(C)c1C(OCC(=O)NC1CCCCC1C)=O)-c1ccccc1
InChI:   InChI=1/C20H24ClN3O3/c1-13-8-6-7-11-16(13)22-17(25)12-27-20(26)18-14(2)23-24(19(18)21)15-9-4-3-5-10-15/h3-5,9-10,13,16H,6-8,11-12H2,1-2H3,(H,22,25)/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=87.7099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.883 g/mol  logS: -5.12494  SlogP: 3.68582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325403  Sterimol/B1: 2.22978  Sterimol/B2: 3.10891  Sterimol/B3: 4.29111
  Sterimol/B4: 8.51324  Sterimol/L: 19.3571 
 
 Surface and Volume Properties
  Accessible surface: 675.858  Positive charged surface: 391.762  Negative charged surface: 284.096  Volume: 366.125
  Hydrophobic surface: 581.582  Hydrophilic surface: 94.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.