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PUBCHEM-ZINC00278267

 MMsINC code: MMs02649380
Type: Neutral
Formula: C13H20N2
SMILES:   n1ccccc1CCN(CC=C(C)C)C
InChI:   InChI=1/C13H20N2/c1-12(2)7-10-15(3)11-8-13-6-4-5-9-14-13/h4-7,9H,8,10-11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.317 g/mol  logS: -1.36961  SlogP: 2.52207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633917  Sterimol/B1: 2.02492  Sterimol/B2: 3.25335  Sterimol/B3: 4.43133
  Sterimol/B4: 4.7457  Sterimol/L: 15.4783 
 
 Surface and Volume Properties
  Accessible surface: 478.228  Positive charged surface: 355.614  Negative charged surface: 122.614  Volume: 234.875
  Hydrophobic surface: 455.591  Hydrophilic surface: 22.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02649381
PUBCHEM-ZINC00278267