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ENAMINE-ZINC03610901

 MMsINC code: MMs01523970
Type: Neutral
Formula: C17H20ClN3O3
SMILES:   Clc1ccccc1C1(NC(=O)N(CC(=O)NC2CCCC2)C1=O)C
InChI:   InChI=1/C17H20ClN3O3/c1-17(12-8-4-5-9-13(12)18)15(23)21(16(24)20-17)10-14(22)19-11-6-2-3-7-11/h4-5,8-9,11H,2-3,6-7,10H2,1H3,(H,19,22)(H,20,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.818 g/mol  logS: -3.99238  SlogP: 2.4773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711114  Sterimol/B1: 1.969  Sterimol/B2: 4.52326  Sterimol/B3: 4.52355
  Sterimol/B4: 5.53595  Sterimol/L: 17.3457 
 
 Surface and Volume Properties
  Accessible surface: 573.112  Positive charged surface: 345.906  Negative charged surface: 227.206  Volume: 316.875
  Hydrophobic surface: 443.972  Hydrophilic surface: 129.14
 
 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.