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ENAMINE-ZINC05211605

 MMsINC code: MMs01597870
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-/m1/s1

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Potential Energy
Epot(MMFF94)=85.2425 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: 0.0296623  Sterimol/B1: 2.19506  Sterimol/B2: 2.39743  Sterimol/B3: 4.83822
  Sterimol/B4: 8.51656  Sterimol/L: 19.9552 
 
 Surface and Volume Properties
  Accessible surface: 679.812  Positive charged surface: 399.412  Negative charged surface: 280.401  Volume: 369.5
  Hydrophobic surface: 578.912  Hydrophilic surface: 100.9
 
 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.