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PUBCHEM-ZINC06884208

 MMsINC code: MMs03888484
Type: Ionized
Formula: C21H22NO2+
SMILES:   OCC[NH+](Cc1c2c3c4c(cc2)cccc4ccc3cc1)CCO
InChI:   InChI=1/C21H21NO2/c23-12-10-22(11-13-24)14-18-7-6-17-5-4-15-2-1-3-16-8-9-19(18)21(17)20(15)16/h1-9,23-24H,10-14H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.412 g/mol  logS: -5.912  SlogP: 2.2199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140148  Sterimol/B1: 3.02764  Sterimol/B2: 4.14416  Sterimol/B3: 4.20349
  Sterimol/B4: 7.59755  Sterimol/L: 13.7832 
 
 Surface and Volume Properties
  Accessible surface: 544.882  Positive charged surface: 372.487  Negative charged surface: 146.193  Volume: 325
  Hydrophobic surface: 459.666  Hydrophilic surface: 85.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03888483
PUBCHEM-ZINC06884208