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NCID-ZINC02038558

 MMsINC code: MMs02378973
Type: Tautomer
Formula: C13H16N2
SMILES:   [nH]1cc(c2c1cccc2)C1CCN(C1)C
InChI:   InChI=1/C13H16N2/c1-15-7-6-10(9-15)12-8-14-13-5-3-2-4-11(12)13/h2-5,8,10,14H,6-7,9H2,1H3/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.285 g/mol  logS: -1.83287  SlogP: 2.587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102726  Sterimol/B1: 2.50116  Sterimol/B2: 3.96837  Sterimol/B3: 4.17161
  Sterimol/B4: 4.61597  Sterimol/L: 13.7333 
 
 Surface and Volume Properties
  Accessible surface: 423.889  Positive charged surface: 304.38  Negative charged surface: 113.563  Volume: 212
  Hydrophobic surface: 378.397  Hydrophilic surface: 45.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02378972
NCID-ZINC02038558