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PUBCHEM-ZINC02037778

 MMsINC code: MMs02862181
Type: Neutral
Formula: C12H14N2
SMILES:   [nH]1c2c3c(ccc2)C(NCCc3c1)C
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/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.258 g/mol  logS: -1.92636  SlogP: 2.47007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112061  Sterimol/B1: 2.81467  Sterimol/B2: 3.24634  Sterimol/B3: 3.63175
  Sterimol/B4: 6.2525  Sterimol/L: 10.2178 
 
 Surface and Volume Properties
  Accessible surface: 378.682  Positive charged surface: 261.435  Negative charged surface: 114.291  Volume: 193
  Hydrophobic surface: 288.358  Hydrophilic surface: 90.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02862182
PUBCHEM-ZINC02037778