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PUBCHEM-ZINC05957405

 MMsINC code: MMs03460240
Type: Neutral
Formula: C7H13N
SMILES:   N(C)(C)C=1CCCC=1
InChI:   InChI=1/C7H13N/c1-8(2)7-5-3-4-6-7/h5H,3-4,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.188 g/mol  logS: -0.17425  SlogP: 1.6158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964268  Sterimol/B1: 2.42053  Sterimol/B2: 2.68183  Sterimol/B3: 2.75108
  Sterimol/B4: 4.73708  Sterimol/L: 9.15897 
 
 Surface and Volume Properties
  Accessible surface: 310.319  Positive charged surface: 262.245  Negative charged surface: 48.0734  Volume: 134.75
  Hydrophobic surface: 296.574  Hydrophilic surface: 13.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: no related molecules available.