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NCID-ZINC01665026

 MMsINC code: MMs02301213
Type: Tautomer
Formula: C13H22N2
SMILES:   N(CC=C)(CC=C)CN(CC=C)CC=C
InChI:   InChI=1/C13H22N2/c1-5-9-14(10-6-2)13-15(11-7-3)12-8-4/h5-8H,1-4,9-13H2

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Potential Energy
Epot(MMFF94)=31.5234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.333 g/mol  logS: -1.07674  SlogP: 2.2919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235048  Sterimol/B1: 3.60197  Sterimol/B2: 3.90449  Sterimol/B3: 4.27028
  Sterimol/B4: 5.14443  Sterimol/L: 13.4913 
 
 Surface and Volume Properties
  Accessible surface: 457.738  Positive charged surface: 303.924  Negative charged surface: 153.813  Volume: 249.375
  Hydrophobic surface: 280.935  Hydrophilic surface: 176.803
 
 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:


MMs02301212
NCID-ZINC01665026