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ENAMINE-ZINC03454452

 MMsINC code: MMs01453092
Type: Neutral
Formula: C17H19ClN2O2
SMILES:   Clc1ccc(cc1)C(=O)NCC(N1CCCC1)c1occc1
InChI:   InChI=1/C17H19ClN2O2/c18-14-7-5-13(6-8-14)17(21)19-12-15(16-4-3-11-22-16)20-9-1-2-10-20/h3-8,11,15H,1-2,9-10,12H2,(H,19,21)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.804 g/mol  logS: -4.23504  SlogP: 3.5954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703826  Sterimol/B1: 2.44022  Sterimol/B2: 3.3837  Sterimol/B3: 3.58874
  Sterimol/B4: 7.68022  Sterimol/L: 16.7677 
 
 Surface and Volume Properties
  Accessible surface: 563.36  Positive charged surface: 315.579  Negative charged surface: 247.781  Volume: 304.375
  Hydrophobic surface: 515.614  Hydrophilic surface: 47.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01453093
ENAMINE-ZINC03454452