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NCID-ZINC01748855

 MMsINC code: MMs02361568
Type: Neutral
Formula: C7H15N
SMILES:   N1CCC(CC1)CC
InChI:   InChI=1/C7H15N/c1-2-7-3-5-8-6-4-7/h7-8H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.91023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -1.14207  SlogP: 1.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178425  Sterimol/B1: 2.71927  Sterimol/B2: 3.09954  Sterimol/B3: 3.67749
  Sterimol/B4: 4.01374  Sterimol/L: 9.65786 
 
 Surface and Volume Properties
  Accessible surface: 308.448  Positive charged surface: 260.255  Negative charged surface: 48.1933  Volume: 136.125
  Hydrophobic surface: 258.119  Hydrophilic surface: 50.329
 
 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


MMs02361569
NCID-ZINC01748855