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PUBCHEM-ZINC04942844

 MMsINC code: MMs03185382
Type: Ionized
Formula: C17H17N2O+
SMILES:   o1c(ccc1C[NH2+]Cc1ccncc1)-c1ccccc1
InChI:   InChI=1/C17H16N2O/c1-2-4-15(5-3-1)17-7-6-16(20-17)13-19-12-14-8-10-18-11-9-14/h1-11,19H,12-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.336 g/mol  logS: -3.7575  SlogP: 3.138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703759  Sterimol/B1: 2.57774  Sterimol/B2: 3.31367  Sterimol/B3: 3.88253
  Sterimol/B4: 8.15191  Sterimol/L: 14.8037 
 
 Surface and Volume Properties
  Accessible surface: 542.29  Positive charged surface: 359.673  Negative charged surface: 182.618  Volume: 276.75
  Hydrophobic surface: 495.189  Hydrophilic surface: 47.101
 
 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:


MMs03185381
PUBCHEM-ZINC04942844