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PUBCHEM-ZINC03733406

 MMsINC code: MMs03062173
Type: Neutral
Formula: C14H27N
SMILES:   N1CCC(CC)C1CCC1CCCCC1
InChI:   InChI=1/C14H27N/c1-2-13-10-11-15-14(13)9-8-12-6-4-3-5-7-12/h12-15H,2-11H2,1H3/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.377 g/mol  logS: -4.14511  SlogP: 3.735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659549  Sterimol/B1: 2.41353  Sterimol/B2: 2.99341  Sterimol/B3: 3.36069
  Sterimol/B4: 6.58231  Sterimol/L: 13.5676 
 
 Surface and Volume Properties
  Accessible surface: 470.336  Positive charged surface: 396.536  Negative charged surface: 73.7998  Volume: 246.875
  Hydrophobic surface: 425.902  Hydrophilic surface: 44.434
 
 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


MMs03062174
PUBCHEM-ZINC03733406