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NCID-ZINC01576863

 MMsINC code: MMs02235316
Type: Neutral
Formula: C11H21N
SMILES:   N(C1CCCC1)C1CCCCC1
InChI:   InChI=1/C11H21N/c1-2-6-10(7-3-1)12-11-8-4-5-9-11/h10-12H,1-9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -1.78454  SlogP: 2.8513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865522  Sterimol/B1: 2.81411  Sterimol/B2: 3.05924  Sterimol/B3: 3.45728
  Sterimol/B4: 4.34168  Sterimol/L: 12.2551 
 
 Surface and Volume Properties
  Accessible surface: 398.175  Positive charged surface: 323.755  Negative charged surface: 74.4209  Volume: 196.5
  Hydrophobic surface: 385.744  Hydrophilic surface: 12.431
 
 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


MMs02235317
NCID-ZINC01576863