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ACROSORGANICS-ZINC02015920

 MMsINC code: MMs00012352
Type: Neutral
Formula: C8H20N2
SMILES:   N(CCCCN(C)C)(C)C
InChI:   InChI=1/C8H20N2/c1-9(2)7-5-6-8-10(3)4/h5-8H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: 0.21014  SlogP: 0.8898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473611  Sterimol/B1: 2.57985  Sterimol/B2: 2.74132  Sterimol/B3: 3.03281
  Sterimol/B4: 4.37976  Sterimol/L: 13.185 
 
 Surface and Volume Properties
  Accessible surface: 392.321  Positive charged surface: 382.361  Negative charged surface: 9.95999  Volume: 180.125
  Hydrophobic surface: 386.704  Hydrophilic surface: 5.617
 
 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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Ions/Tautomers related molecules


MMs00012353
ACROSORGANICS-ZINC02015920