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PUBCHEM-ZINC03724337

 MMsINC code: MMs03057441
Type: Ionized
Formula: C19H24ClN2O2+
SMILES:   Clc1cc(ccc1)C([NH+]1CCNCC1)c1cc(OC)ccc1OC
InChI:   InChI=1/C19H23ClN2O2/c1-23-16-6-7-18(24-2)17(13-16)19(22-10-8-21-9-11-22)14-4-3-5-15(20)12-14/h3-7,12-13,19,21H,8-11H2,1-2H3/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.866 g/mol  logS: -3.75067  SlogP: 2.0302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.449977  Sterimol/B1: 3.97353  Sterimol/B2: 4.07967  Sterimol/B3: 7.8508
  Sterimol/B4: 7.92294  Sterimol/L: 12.9541 
 
 Surface and Volume Properties
  Accessible surface: 605.892  Positive charged surface: 438.058  Negative charged surface: 167.834  Volume: 343.625
  Hydrophobic surface: 556.714  Hydrophilic surface: 49.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03057440
PUBCHEM-ZINC03724337