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PUBCHEM-ZINC03739693

 MMsINC code: MMs03065952
Type: Ionized
Formula: C20H24ClN2O2+
SMILES:   Clc1cc2c([nH]c(-c3cc(OC)c(OC)cc3)c2CCCC[NH3+])cc1
InChI:   InChI=1/C20H23ClN2O2/c1-24-18-9-6-13(11-19(18)25-2)20-15(5-3-4-10-22)16-12-14(21)7-8-17(16)23-20/h6-9,11-12,23H,3-5,10,22H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.877 g/mol  logS: -5.01055  SlogP: 4.07007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207856  Sterimol/B1: 2.47918  Sterimol/B2: 4.57138  Sterimol/B3: 6.8418
  Sterimol/B4: 8.4037  Sterimol/L: 17.1695 
 
 Surface and Volume Properties
  Accessible surface: 662.167  Positive charged surface: 482.425  Negative charged surface: 175.088  Volume: 357.5
  Hydrophobic surface: 543.176  Hydrophilic surface: 118.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03065951
PUBCHEM-ZINC03739693