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PUBCHEM-ZINC05309267

 MMsINC code: MMs03236618
Type: Neutral
Formula: C14H20N2
SMILES:   n1(c2c(cc1CNCCCC)cccc2)C
InChI:   InChI=1/C14H20N2/c1-3-4-9-15-11-13-10-12-7-5-6-8-14(12)16(13)2/h5-8,10,15H,3-4,9,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.328 g/mol  logS: -2.50641  SlogP: 3.6936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642106  Sterimol/B1: 2.12019  Sterimol/B2: 4.14722  Sterimol/B3: 4.46222
  Sterimol/B4: 4.61847  Sterimol/L: 16.2424 
 
 Surface and Volume Properties
  Accessible surface: 484.753  Positive charged surface: 345.945  Negative charged surface: 133.23  Volume: 243.875
  Hydrophobic surface: 440.995  Hydrophilic surface: 43.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03236619
PUBCHEM-ZINC05309267