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PUBCHEM-ZINC06615409

 MMsINC code: MMs03820622
Type: Ionized
Formula: C14H15N2O+
SMILES:   Oc1cc2c(cc1)C([NH2+]CC2)c1cccnc1
InChI:   InChI=1/C14H14N2O/c17-12-3-4-13-10(8-12)5-7-16-14(13)11-2-1-6-15-9-11/h1-4,6,8-9,14,16-17H,5,7H2/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.287 g/mol  logS: -1.43267  SlogP: 1.09157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127115  Sterimol/B1: 2.99326  Sterimol/B2: 3.95791  Sterimol/B3: 4.12684
  Sterimol/B4: 5.89552  Sterimol/L: 12.5433 
 
 Surface and Volume Properties
  Accessible surface: 442.678  Positive charged surface: 316.935  Negative charged surface: 125.743  Volume: 231.125
  Hydrophobic surface: 338.427  Hydrophilic surface: 104.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03820621
PUBCHEM-ZINC06615409