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PUBCHEM-ZINC03737778

 MMsINC code: MMs03064862
Type: Ionized
Formula: C21H24ClN2O2+
SMILES:   Clc1cc(C2[NH2+]CCc3c2[nH]c2c3cc(OC)cc2)c(OCC)cc1C
InChI:   InChI=1/C21H23ClN2O2/c1-4-26-19-9-12(2)17(22)11-16(19)20-21-14(7-8-23-20)15-10-13(25-3)5-6-18(15)24-21/h5-6,9-11,20,23-24H,4,7-8H2,1-3H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.888 g/mol  logS: -4.81831  SlogP: 3.84139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10606  Sterimol/B1: 2.24386  Sterimol/B2: 2.33848  Sterimol/B3: 6.00104
  Sterimol/B4: 8.6312  Sterimol/L: 17.2317 
 
 Surface and Volume Properties
  Accessible surface: 647.002  Positive charged surface: 451.461  Negative charged surface: 190.512  Volume: 361.75
  Hydrophobic surface: 564.177  Hydrophilic surface: 82.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03064861
PUBCHEM-ZINC03737778