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CHEMDIV-ZINC00492872

 MMsINC code: MMs00854133
Type: Tautomer
Formula: C13H15N2+
SMILES:   [nH+]1c2n(cc1-c1ccc(cc1)C)CCC2
InChI:   InChI=1/C13H14N2/c1-10-4-6-11(7-5-10)12-9-15-8-2-3-13(15)14-12/h4-7,9H,2-3,8H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.277 g/mol  logS: -2.94528  SlogP: 2.49019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254693  Sterimol/B1: 2.71692  Sterimol/B2: 2.99489  Sterimol/B3: 3.54086
  Sterimol/B4: 3.65209  Sterimol/L: 14.501 
 
 Surface and Volume Properties
  Accessible surface: 433.477  Positive charged surface: 324.998  Negative charged surface: 108.479  Volume: 214
  Hydrophobic surface: 370.144  Hydrophilic surface: 63.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00854132
CHEMDIV-ZINC00492872