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PUBCHEM-ZINC02003047

 MMsINC code: MMs02844716
Type: Ionized
Formula: C16H17N2O+
SMILES:   o1c2c(nc1-c1ccccc1)cc(cc2)C(C[NH3+])C
InChI:   InChI=1/C16H16N2O/c1-11(10-17)13-7-8-15-14(9-13)18-16(19-15)12-5-3-2-4-6-12/h2-9,11H,10,17H2,1H3/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.325 g/mol  logS: -4.60432  SlogP: 2.8402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376711  Sterimol/B1: 2.39498  Sterimol/B2: 4.20981  Sterimol/B3: 4.26242
  Sterimol/B4: 4.8472  Sterimol/L: 16.7772 
 
 Surface and Volume Properties
  Accessible surface: 516.328  Positive charged surface: 344.201  Negative charged surface: 172.127  Volume: 262
  Hydrophobic surface: 387.907  Hydrophilic surface: 128.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02844715
PUBCHEM-ZINC02003047