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PUBCHEM-ZINC04566136

 MMsINC code: MMs03135173
Type: Ionized
Formula: C24H22NO2+
SMILES:   O1CC[NH2+]CCOc2c(-c3c4c(ccc13)cccc4)c1c(cc2)cccc1
InChI:   InChI=1/C24H21NO2/c1-3-7-19-17(5-1)9-11-21-23(19)24-20-8-4-2-6-18(20)10-12-22(24)27-16-14-25-13-15-26-21/h1-12,25H,13-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.445 g/mol  logS: -7.55917  SlogP: 3.9946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.433133  Sterimol/B1: 2.46228  Sterimol/B2: 3.19464  Sterimol/B3: 6.03561
  Sterimol/B4: 9.57987  Sterimol/L: 12.8056 
 
 Surface and Volume Properties
  Accessible surface: 580.137  Positive charged surface: 380.784  Negative charged surface: 186.962  Volume: 358.125
  Hydrophobic surface: 540.771  Hydrophilic surface: 39.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03135172
PUBCHEM-ZINC04566136