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PUBCHEM-ZINC05852581

 MMsINC code: MMs03417682
Type: Ionized
Formula: C15H17N2O+
SMILES:   O1C2=CC([NH2+]C)C=CC2=Cc2c1cc(NC)cc2
InChI:   InChI=1/C15H16N2O/c1-16-12-5-3-10-7-11-4-6-13(17-2)9-15(11)18-14(10)8-12/h3-9,12,16-17H,1-2H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.314 g/mol  logS: -3.15832  SlogP: 1.5196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229782  Sterimol/B1: 2.69972  Sterimol/B2: 2.94446  Sterimol/B3: 3.1934
  Sterimol/B4: 5.06636  Sterimol/L: 16.2011 
 
 Surface and Volume Properties
  Accessible surface: 484.319  Positive charged surface: 370.451  Negative charged surface: 108.61  Volume: 249.5
  Hydrophobic surface: 383.852  Hydrophilic surface: 100.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03417681
PUBCHEM-ZINC05852581