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PUBCHEM-ZINC03736501

 MMsINC code: MMs03063978
Type: Ionized
Formula: C21H24ClN2O2+
SMILES:   Clc1cc(cc(C2[NH2+]CCc3c2[nH]c2c3cc(OCC)cc2)c1OC)C
InChI:   InChI=1/C21H23ClN2O2/c1-4-26-13-5-6-18-15(11-13)14-7-8-23-19(20(14)24-18)16-9-12(2)10-17(22)21(16)25-3/h5-6,9-11,19,23-24H,4,7-8H2,1-3H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.888 g/mol  logS: -5.13176  SlogP: 3.84139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117441  Sterimol/B1: 4.0493  Sterimol/B2: 4.65869  Sterimol/B3: 5.39509
  Sterimol/B4: 5.56871  Sterimol/L: 18.8648 
 
 Surface and Volume Properties
  Accessible surface: 645.355  Positive charged surface: 443.698  Negative charged surface: 197.058  Volume: 364
  Hydrophobic surface: 562.567  Hydrophilic surface: 82.788
 
 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:


MMs03063977
PUBCHEM-ZINC03736501