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PUBCHEM-ZINC03733409

 MMsINC code: MMs03062179
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9026 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: 0.106557  Sterimol/B1: 2.52497  Sterimol/B2: 3.01549  Sterimol/B3: 3.87867
  Sterimol/B4: 6.47208  Sterimol/L: 13.3433 
 
 Surface and Volume Properties
  Accessible surface: 466.812  Positive charged surface: 390.065  Negative charged surface: 76.7473  Volume: 246.625
  Hydrophobic surface: 426.222  Hydrophilic surface: 40.59
 
 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


MMs03062180
PUBCHEM-ZINC03733409