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PUBCHEM-ZINC05730032

 MMsINC code: MMs03362209
Type: Ionized
Formula: C19H24NO+
SMILES:   OC1C(C)C([NH2+]C(C1C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23NO/c1-13-17(15-9-5-3-6-10-15)20-18(14(2)19(13)21)16-11-7-4-8-12-16/h3-14,17-21H,1-2H3/p+1/t13-,14+,17+,18-,19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.407 g/mol  logS: -3.62227  SlogP: 2.8701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160843  Sterimol/B1: 3.15096  Sterimol/B2: 3.66165  Sterimol/B3: 3.96946
  Sterimol/B4: 7.03829  Sterimol/L: 13.8142 
 
 Surface and Volume Properties
  Accessible surface: 545.087  Positive charged surface: 347.421  Negative charged surface: 197.666  Volume: 306.25
  Hydrophobic surface: 464.569  Hydrophilic surface: 80.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs03362208
PUBCHEM-ZINC05730032