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PUBCHEM-ZINC05985231

 MMsINC code: MMs03477625
Type: Ionized
Formula: C23H25N2O+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C([NH2+]CC2)c1ncc(cc1)CC
InChI:   InChI=1/C23H24N2O/c1-2-17-8-11-22(25-15-17)23-21-10-9-20(14-19(21)12-13-24-23)26-16-18-6-4-3-5-7-18/h3-11,14-15,23-24H,2,12-13,16H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.466 g/mol  logS: -4.44151  SlogP: 3.79374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820519  Sterimol/B1: 2.24989  Sterimol/B2: 3.27504  Sterimol/B3: 5.03014
  Sterimol/B4: 9.80878  Sterimol/L: 18.5184 
 
 Surface and Volume Properties
  Accessible surface: 660.697  Positive charged surface: 454.401  Negative charged surface: 206.296  Volume: 363.625
  Hydrophobic surface: 590.865  Hydrophilic surface: 69.832
 
 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:


MMs03477624
PUBCHEM-ZINC05985231