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PUBCHEM-ZINC06258973

 MMsINC code: MMs03644184
Type: Ionized
Formula: C14H17N2O2+
SMILES:   O(C)c1ccc2c(cccc2)c1C[NH2+]CC(=O)N
InChI:   InChI=1/C14H16N2O2/c1-18-13-7-6-10-4-2-3-5-11(10)12(13)8-16-9-14(15)17/h2-7,16H,8-9H2,1H3,(H2,15,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.302 g/mol  logS: -3.30781  SlogP: 0.6635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455983  Sterimol/B1: 1.969  Sterimol/B2: 2.75323  Sterimol/B3: 3.96497
  Sterimol/B4: 8.3322  Sterimol/L: 14.5572 
 
 Surface and Volume Properties
  Accessible surface: 490.357  Positive charged surface: 337.477  Negative charged surface: 141.768  Volume: 247.125
  Hydrophobic surface: 356.709  Hydrophilic surface: 133.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03644183
PUBCHEM-ZINC06258973