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ENAMINE-ZINC06788523

 MMsINC code: MMs01698245
Type: Neutral
Formula: C20H26ClN3O3
SMILES:   Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC2CCCCCC2)C1=O)CC
InChI:   InChI=1/C20H26ClN3O3/c1-2-20(14-9-11-15(21)12-10-14)18(26)24(19(27)23-20)13-17(25)22-16-7-5-3-4-6-8-16/h9-12,16H,2-8,13H2,1H3,(H,22,25)(H,23,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.899 g/mol  logS: -5.22459  SlogP: 3.6476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902574  Sterimol/B1: 1.969  Sterimol/B2: 3.66255  Sterimol/B3: 4.21787
  Sterimol/B4: 10.1817  Sterimol/L: 15.462 
 
 Surface and Volume Properties
  Accessible surface: 643.304  Positive charged surface: 388.432  Negative charged surface: 254.871  Volume: 365
  Hydrophobic surface: 512.255  Hydrophilic surface: 131.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.