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ENAMINE-ZINC04513012

 MMsINC code: MMs01544302
Type: Neutral
Formula: C20H26ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)NC2CCCC(C)C2C)C1=O)C
InChI:   InChI=1/C20H26ClN3O3/c1-12-7-6-10-16(13(12)2)22-17(25)11-24-18(26)20(3,23-19(24)27)14-8-4-5-9-15(14)21/h4-5,8-9,12-13,16H,6-7,10-11H2,1-3H3,(H,22,25)(H,23,27)/t12-,13-,16+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.4584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.899 g/mol  logS: -5.22459  SlogP: 3.3594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675534  Sterimol/B1: 2.62612  Sterimol/B2: 3.49943  Sterimol/B3: 4.35501
  Sterimol/B4: 5.89893  Sterimol/L: 18.6516 
 
 Surface and Volume Properties
  Accessible surface: 629.532  Positive charged surface: 384.663  Negative charged surface: 244.869  Volume: 365.75
  Hydrophobic surface: 467.182  Hydrophilic surface: 162.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.