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PUBCHEM-ZINC05734222

 MMsINC code: MMs03364710
Type: Ionized
Formula: C11H15N2O+
SMILES:   O(C)c1c2c([nH]cc2CC[NH3+])ccc1
InChI:   InChI=1/C11H14N2O/c1-14-10-4-2-3-9-11(10)8(5-6-12)7-13-9/h2-4,7,13H,5-6,12H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.254 g/mol  logS: -1.42716  SlogP: 0.96087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716801  Sterimol/B1: 2.02287  Sterimol/B2: 2.42526  Sterimol/B3: 3.19922
  Sterimol/B4: 8.10401  Sterimol/L: 11.6507 
 
 Surface and Volume Properties
  Accessible surface: 412.828  Positive charged surface: 322.866  Negative charged surface: 84.5535  Volume: 198.25
  Hydrophobic surface: 288.594  Hydrophilic surface: 124.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03364709
PUBCHEM-ZINC05734222