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PUBCHEM-ZINC03737885

 MMsINC code: MMs03064964
Type: Ionized
Formula: C22H26ClN2O+
SMILES:   Clc1cc2c3c([nH]c2cc1)C([NH2+]CC3)c1ccc(OCC)cc1C(C)C
InChI:   InChI=1/C22H25ClN2O/c1-4-26-15-6-7-16(18(12-15)13(2)3)21-22-17(9-10-24-21)19-11-14(23)5-8-20(19)25-22/h5-8,11-13,21,24-25H,4,9-10H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.916 g/mol  logS: -6.11182  SlogP: 4.64777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172329  Sterimol/B1: 2.4888  Sterimol/B2: 3.92018  Sterimol/B3: 4.91033
  Sterimol/B4: 8.99765  Sterimol/L: 17.5098 
 
 Surface and Volume Properties
  Accessible surface: 652.771  Positive charged surface: 422.68  Negative charged surface: 224.276  Volume: 372.125
  Hydrophobic surface: 544.238  Hydrophilic surface: 108.533
 
 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:


MMs03064963
PUBCHEM-ZINC03737885