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PUBCHEM-ZINC04976401

 MMsINC code: MMs03187032
Type: Ionized
Formula: C17H22NO+
SMILES:   OC(C([NH2+]CCC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H21NO/c1-2-13-18-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16-19H,2,13H2,1H3/p+1/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.369 g/mol  logS: -3.19533  SlogP: 2.6257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181374  Sterimol/B1: 2.53273  Sterimol/B2: 3.07631  Sterimol/B3: 4.67394
  Sterimol/B4: 8.95845  Sterimol/L: 13.3933 
 
 Surface and Volume Properties
  Accessible surface: 532.886  Positive charged surface: 349.904  Negative charged surface: 182.982  Volume: 285
  Hydrophobic surface: 472.634  Hydrophilic surface: 60.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03187031
PUBCHEM-ZINC04976401