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LOPAC-ZINC02012157

 MMsINC code: MMs02125584
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7076 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: 0.0939972  Sterimol/B1: 2.95442  Sterimol/B2: 3.51957  Sterimol/B3: 3.94251
  Sterimol/B4: 5.15635  Sterimol/L: 12.1198 
 
 Surface and Volume Properties
  Accessible surface: 406.696  Positive charged surface: 282.158  Negative charged surface: 121.776  Volume: 197.625
  Hydrophobic surface: 244.324  Hydrophilic surface: 162.372
 
 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:


MMs02125583
LOPAC-ZINC02012157