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PUBCHEM-ZINC03716179

 MMsINC code: MMs03055427
Type: Neutral
Formula: C14H22N2
SMILES:   N1CCN(CC1)c1ccc(cc1)C(CC)C
InChI:   InChI=1/C14H22N2/c1-3-12(2)13-4-6-14(7-5-13)16-10-8-15-9-11-16/h4-7,12,15H,3,8-11H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.344 g/mol  logS: -3.24765  SlogP: 2.6097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067414  Sterimol/B1: 2.59468  Sterimol/B2: 3.45335  Sterimol/B3: 4.23772
  Sterimol/B4: 4.40716  Sterimol/L: 14.4947 
 
 Surface and Volume Properties
  Accessible surface: 463.829  Positive charged surface: 359.762  Negative charged surface: 104.067  Volume: 245.5
  Hydrophobic surface: 383.426  Hydrophilic surface: 80.403
 
 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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Ions/Tautomers related molecules


MMs03055428
PUBCHEM-ZINC03716179