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PUBCHEM-ZINC03723109

 MMsINC code: MMs03057158
Type: Ionized
Formula: C23H24NO2+
SMILES:   O(Cc1ccccc1)c1cc2c(cc1)C([NH2+]CC2)c1cc(OC)ccc1
InChI:   InChI=1/C23H23NO2/c1-25-20-9-5-8-19(15-20)23-22-11-10-21(14-18(22)12-13-24-23)26-16-17-6-3-2-4-7-17/h2-11,14-15,23-24H,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)=83.9446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.45 g/mol  logS: -4.92142  SlogP: 3.84497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605261  Sterimol/B1: 2.43727  Sterimol/B2: 3.04368  Sterimol/B3: 4.98108
  Sterimol/B4: 8.63363  Sterimol/L: 19.9548 
 
 Surface and Volume Properties
  Accessible surface: 656.128  Positive charged surface: 456.993  Negative charged surface: 199.135  Volume: 360.125
  Hydrophobic surface: 604.682  Hydrophilic surface: 51.446
 
 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:


MMs03057157
PUBCHEM-ZINC03723109