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PUBCHEM-ZINC03690487

 MMsINC code: MMs03043665
Type: Ionized
Formula: C23H23ClNO2+
SMILES:   Clc1cc(OC)ccc1C1[NH2+]CCc2c1ccc(OCc1ccccc1)c2
InChI:   InChI=1/C23H22ClNO2/c1-26-18-7-10-21(22(24)14-18)23-20-9-8-19(13-17(20)11-12-25-23)27-15-16-5-3-2-4-6-16/h2-10,13-14,23,25H,11-12,15H2,1H3/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.895 g/mol  logS: -5.65571  SlogP: 4.49837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468363  Sterimol/B1: 2.29928  Sterimol/B2: 3.68693  Sterimol/B3: 4.66858
  Sterimol/B4: 9.19678  Sterimol/L: 19.8286 
 
 Surface and Volume Properties
  Accessible surface: 663.41  Positive charged surface: 425.552  Negative charged surface: 237.857  Volume: 374
  Hydrophobic surface: 612.154  Hydrophilic surface: 51.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03043664
PUBCHEM-ZINC03690487