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MDPI-ZINC03847704

 MMsINC code: MMs02181214
Type: Tautomer
Formula: C14H26N2
SMILES:   N(C)(C)C1C\C=C/CC(N(C)C)C\C=C/C1
InChI:   InChI=1/C14H26N2/c1-15(2)13-9-5-7-11-14(16(3)4)12-8-6-10-13/h5-8,13-14H,9-12H2,1-4H3/b7-5-,8-6-/t13-,14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=359.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.376 g/mol  logS: -0.07448  SlogP: 2.5332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257082  Sterimol/B1: 2.80417  Sterimol/B2: 2.8792  Sterimol/B3: 4.71697
  Sterimol/B4: 5.59545  Sterimol/L: 11.2852 
 
 Surface and Volume Properties
  Accessible surface: 416.567  Positive charged surface: 350.822  Negative charged surface: 65.7453  Volume: 244
  Hydrophobic surface: 376.222  Hydrophilic surface: 40.345
 
 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:


MMs02181213
MDPI-ZINC03847704