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PUBCHEM-ZINC01631193

 MMsINC code: MMs02816927
Type: Neutral
Formula: C14H20N2
SMILES:   n1(c2c(cccc2)cc1)CCN(CC)CC
InChI:   InChI=1/C14H20N2/c1-3-15(4-2)11-12-16-10-9-13-7-5-6-8-14(13)16/h5-10H,3-4,11-12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.1211  SlogP: 3.2495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772405  Sterimol/B1: 2.2064  Sterimol/B2: 2.71726  Sterimol/B3: 4.0277
  Sterimol/B4: 7.08431  Sterimol/L: 13.5222 
 
 Surface and Volume Properties
  Accessible surface: 466.165  Positive charged surface: 311.681  Negative charged surface: 149.618  Volume: 241
  Hydrophobic surface: 405.861  Hydrophilic surface: 60.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs02816928
PUBCHEM-ZINC01631193