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PUBCHEM-ZINC00012384

 MMsINC code: MMs02626502
Type: Ionized
Formula: C10H13N2O+
SMILES:   O(C)c1cc2cc([nH]c2cc1)C[NH3+]
InChI:   InChI=1/C10H12N2O/c1-13-9-2-3-10-7(5-9)4-8(6-11)12-10/h2-5,12H,6,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.227 g/mol  logS: -1.51861  SlogP: 1.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327229  Sterimol/B1: 2.70689  Sterimol/B2: 2.97568  Sterimol/B3: 3.33284
  Sterimol/B4: 4.60969  Sterimol/L: 13.7229 
 
 Surface and Volume Properties
  Accessible surface: 394.787  Positive charged surface: 305.349  Negative charged surface: 84.049  Volume: 181.75
  Hydrophobic surface: 279.06  Hydrophilic surface: 115.727
 
 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:


MMs02626501
PUBCHEM-ZINC00012384