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PUBCHEM-ZINC05957692

 MMsINC code: MMs03460421
Type: Neutral
Formula: C8H17N3
SMILES:   N(CCCNCCC#N)(C)C
InChI:   InChI=1/C8H17N3/c1-11(2)8-4-7-10-6-3-5-9/h10H,3-4,6-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.50438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.245 g/mol  logS: 0.28357  SlogP: 0.441384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423537  Sterimol/B1: 2.09969  Sterimol/B2: 2.55694  Sterimol/B3: 3.18094
  Sterimol/B4: 4.59056  Sterimol/L: 15.0353 
 
 Surface and Volume Properties
  Accessible surface: 410.211  Positive charged surface: 350.953  Negative charged surface: 59.2584  Volume: 180.125
  Hydrophobic surface: 307.137  Hydrophilic surface: 103.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs03460422
PUBCHEM-ZINC05957692