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NCID-ZINC01728191

 MMsINC code: MMs02351625
Type: Tautomer
Formula: C10H19N
SMILES:   NC\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C10H19N/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8,11H2,1-3H3/b10-7+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.1858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.269 g/mol  logS: -2.29279  SlogP: 2.6378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716453  Sterimol/B1: 2.34367  Sterimol/B2: 2.5215  Sterimol/B3: 3.65257
  Sterimol/B4: 5.77867  Sterimol/L: 12.6339 
 
 Surface and Volume Properties
  Accessible surface: 412.482  Positive charged surface: 302.111  Negative charged surface: 110.371  Volume: 190.75
  Hydrophobic surface: 314.388  Hydrophilic surface: 98.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02351624
NCID-ZINC01728191