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PUBCHEM-ZINC03736685

 MMsINC code: MMs03064112
Type: Ionized
Formula: C20H22ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1cc(ccc1OC)CC
InChI:   InChI=1/C20H21ClN2O/c1-3-12-4-7-18(24-2)16(10-12)19-20-14(8-9-22-19)15-11-13(21)5-6-17(15)23-20/h4-7,10-11,19,22-23H,3,8-9H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.862 g/mol  logS: -5.26939  SlogP: 3.69664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238898  Sterimol/B1: 2.55299  Sterimol/B2: 2.76257  Sterimol/B3: 6.33236
  Sterimol/B4: 8.90729  Sterimol/L: 15.181 
 
 Surface and Volume Properties
  Accessible surface: 608.911  Positive charged surface: 411.27  Negative charged surface: 192.038  Volume: 335.875
  Hydrophobic surface: 532.439  Hydrophilic surface: 76.472
 
 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:


MMs03064111
PUBCHEM-ZINC03736685