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ENAMINE-ZINC05704792

 MMsINC code: MMs01636882
Type: Ionized
Formula: C18H22ClN2O2+
SMILES:   Clc1ccc(cc1)CC(=O)NCC([NH+]1CCCC1)c1occc1
InChI:   InChI=1/C18H21ClN2O2/c19-15-7-5-14(6-8-15)12-18(22)20-13-16(17-4-3-11-23-17)21-9-1-2-10-21/h3-8,11,16H,1-2,9-10,12-13H2,(H,20,22)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.839 g/mol  logS: -4.27212  SlogP: 2.10717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992082  Sterimol/B1: 2.50914  Sterimol/B2: 4.11168  Sterimol/B3: 4.26932
  Sterimol/B4: 8.72554  Sterimol/L: 16.5891 
 
 Surface and Volume Properties
  Accessible surface: 601.097  Positive charged surface: 363.682  Negative charged surface: 237.415  Volume: 326.875
  Hydrophobic surface: 546.202  Hydrophilic surface: 54.895
 
 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:


MMs01636881
ENAMINE-ZINC05704792