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PUBCHEM-ZINC05978230

 MMsINC code: MMs03473578
Type: Neutral
Formula: C14H29N
SMILES:   N1C(CCC1CCCCC)CCCCC
InChI:   InChI=1/C14H29N/c1-3-5-7-9-13-11-12-14(15-13)10-8-6-4-2/h13-15H,3-12H2,1-2H3/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.57186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.393 g/mol  logS: -4.05914  SlogP: 4.2676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.051748  Sterimol/B1: 2.43158  Sterimol/B2: 2.63971  Sterimol/B3: 3.53448
  Sterimol/B4: 7.93325  Sterimol/L: 16.0487 
 
 Surface and Volume Properties
  Accessible surface: 531.043  Positive charged surface: 433.613  Negative charged surface: 97.4299  Volume: 262.625
  Hydrophobic surface: 476.995  Hydrophilic surface: 54.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03473579
PUBCHEM-ZINC05978230