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PUBCHEM-ZINC02037778

 MMsINC code: MMs02862182
Type: Ionized
Formula: C12H15N2+
SMILES:   [NH2+]1CCc2c3c(cccc3[nH]c2)C1C
InChI:   InChI=1/C12H14N2/c1-8-10-3-2-4-11-12(10)9(7-14-11)5-6-13-8/h2-4,7-8,13-14H,5-6H2,1H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.266 g/mol  logS: -1.90197  SlogP: 1.44387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963205  Sterimol/B1: 2.91551  Sterimol/B2: 2.99174  Sterimol/B3: 3.21407
  Sterimol/B4: 6.59716  Sterimol/L: 10.3001 
 
 Surface and Volume Properties
  Accessible surface: 385.456  Positive charged surface: 278.642  Negative charged surface: 103.075  Volume: 197.5
  Hydrophobic surface: 284.79  Hydrophilic surface: 100.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs02862181
PUBCHEM-ZINC02037778