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ASINEX-ZINC04731831

 MMsINC code: MMs00367155
Type: Neutral
Formula: C15H19ClN2O2
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)NC(CC)C)cc1
InChI:   InChI=1/C15H19ClN2O2/c1-3-10(2)17-15(20)11-8-14(19)18(9-11)13-6-4-12(16)5-7-13/h4-7,10-11H,3,8-9H2,1-2H3,(H,17,20)/t10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.782 g/mol  logS: -3.03127  SlogP: 2.6076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364412  Sterimol/B1: 2.53092  Sterimol/B2: 2.64472  Sterimol/B3: 4.22266
  Sterimol/B4: 5.83382  Sterimol/L: 17.2939 
 
 Surface and Volume Properties
  Accessible surface: 534.593  Positive charged surface: 305.927  Negative charged surface: 228.666  Volume: 278.875
  Hydrophobic surface: 424.123  Hydrophilic surface: 110.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.