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ENAMINE-ZINC03206162

 MMsINC code: MMs01306020
Type: Ionized
Formula: C20H24ClN2O2+
SMILES:   Clc1ccc(cc1)C(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C20H23ClN2O2/c1-15(22-20(24)17-7-9-18(21)10-8-17)19(16-5-3-2-4-6-16)23-11-13-25-14-12-23/h2-10,15,19H,11-14H2,1H3,(H,22,24)/p+1/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.877 g/mol  logS: -4.52539  SlogP: 2.2102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129164  Sterimol/B1: 2.05094  Sterimol/B2: 2.57486  Sterimol/B3: 4.84946
  Sterimol/B4: 8.45521  Sterimol/L: 17.8483 
 
 Surface and Volume Properties
  Accessible surface: 602.776  Positive charged surface: 378.306  Negative charged surface: 224.469  Volume: 355.25
  Hydrophobic surface: 551.012  Hydrophilic surface: 51.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01306019
ENAMINE-ZINC03206162