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ENAMINE-ZINC03454452

 MMsINC code: MMs01453093
Type: Ionized
Formula: C17H20ClN2O2+
SMILES:   Clc1ccc(cc1)C(=O)NCC([NH+]1CCCC1)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)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.812 g/mol  logS: -4.21065  SlogP: 2.1783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748804  Sterimol/B1: 2.36851  Sterimol/B2: 2.62483  Sterimol/B3: 4.41258
  Sterimol/B4: 7.98197  Sterimol/L: 16.5393 
 
 Surface and Volume Properties
  Accessible surface: 562.049  Positive charged surface: 332.067  Negative charged surface: 229.982  Volume: 309.125
  Hydrophobic surface: 502.205  Hydrophilic surface: 59.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01453092
ENAMINE-ZINC03454452