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PUBCHEM-ZINC05701649

 MMsINC code: MMs03353590
Type: Ionized
Formula: C15H18NO+
SMILES:   O(Cc1ccc(cc1)-c1cc(ccc1)C[NH3+])C
InChI:   InChI=1/C15H17NO/c1-17-11-12-5-7-14(8-6-12)15-4-2-3-13(9-15)10-16/h2-9H,10-11,16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.315 g/mol  logS: -3.56799  SlogP: 2.7747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543692  Sterimol/B1: 2.63017  Sterimol/B2: 3.11505  Sterimol/B3: 3.88604
  Sterimol/B4: 5.32502  Sterimol/L: 15.4641 
 
 Surface and Volume Properties
  Accessible surface: 500.393  Positive charged surface: 372.383  Negative charged surface: 124.658  Volume: 248
  Hydrophobic surface: 407.483  Hydrophilic surface: 92.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03353589
PUBCHEM-ZINC05701649