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AURORAFEINCHEMIE-ZINC00204381

 MMsINC code: MMs00446235
Type: Tautomer
Formula: C12H16N2
SMILES:   [nH]1cc(c2cc(ccc12)C)CC(N)C
InChI:   InChI=1/C12H16N2/c1-8-3-4-12-11(5-8)10(7-14-12)6-9(2)13/h3-5,7,9,14H,6,13H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.274 g/mol  logS: -2.2023  SlogP: 2.36599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670498  Sterimol/B1: 2.09178  Sterimol/B2: 2.75435  Sterimol/B3: 3.2897
  Sterimol/B4: 7.21428  Sterimol/L: 11.9301 
 
 Surface and Volume Properties
  Accessible surface: 413.339  Positive charged surface: 271.905  Negative charged surface: 138.619  Volume: 205.25
  Hydrophobic surface: 308.34  Hydrophilic surface: 104.999
 
 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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Parent related molecule:


MMs00446234
AURORAFEINCHEMIE-ZINC00204381