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CHEMDIV-ZINC04320822

 MMsINC code: MMs00934120
Type: Tautomer
Formula: C14H20N2
SMILES:   [nH]1cc(c2c1cccc2)CCCCCCN
InChI:   InChI=1/C14H20N2/c15-10-6-2-1-3-7-12-11-16-14-9-5-4-8-13(12)14/h4-5,8-9,11,16H,1-3,6-7,10,15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.83515  SlogP: 3.22947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476668  Sterimol/B1: 2.53192  Sterimol/B2: 3.08315  Sterimol/B3: 3.33903
  Sterimol/B4: 6.79867  Sterimol/L: 16.0535 
 
 Surface and Volume Properties
  Accessible surface: 493.299  Positive charged surface: 351.483  Negative charged surface: 137.096  Volume: 240.75
  Hydrophobic surface: 378.496  Hydrophilic surface: 114.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00934119
CHEMDIV-ZINC04320822