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LOPAC-ZINC02012156

 MMsINC code: MMs02125582
Type: Ionized
Formula: C11H15N2O+
SMILES:   Oc1cc2c([nH]cc2CC([NH3+])C)cc1
InChI:   InChI=1/C11H14N2O/c1-7(12)4-8-6-13-11-3-2-9(14)5-10(8)11/h2-3,5-7,13-14H,4,12H2,1H3/p+1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.0168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.254 g/mol  logS: -1.34204  SlogP: 1.04637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972143  Sterimol/B1: 3.0972  Sterimol/B2: 3.39939  Sterimol/B3: 3.58836
  Sterimol/B4: 5.74161  Sterimol/L: 11.9097 
 
 Surface and Volume Properties
  Accessible surface: 407.206  Positive charged surface: 281.262  Negative charged surface: 122.198  Volume: 198.375
  Hydrophobic surface: 241.964  Hydrophilic surface: 165.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02125581
LOPAC-ZINC02012156