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CHEMBLOCK-ZINC04783822

 MMsINC code: MMs00579504
Type: Tautomer
Formula: C7H14N2
SMILES:   N(CCCCC#N)(C)C
InChI:   InChI=1/C7H14N2/c1-9(2)7-5-3-4-6-8/h3-5,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=11.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.203 g/mol  logS: -0.15126  SlogP: 1.24188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745421  Sterimol/B1: 2.11788  Sterimol/B2: 2.55856  Sterimol/B3: 3.13145
  Sterimol/B4: 4.63348  Sterimol/L: 12.6066 
 
 Surface and Volume Properties
  Accessible surface: 352.774  Positive charged surface: 295.385  Negative charged surface: 57.3887  Volume: 151.375
  Hydrophobic surface: 267.422  Hydrophilic surface: 85.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00579503
CHEMBLOCK-ZINC04783822