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PUBCHEM-ZINC05377781

 MMsINC code: MMs03250976
Type: Neutral
Formula: C11H21N
SMILES:   N(C\C=C(/CCC=C(C)C)\C)C
InChI:   InChI=1/C11H21N/c1-10(2)6-5-7-11(3)8-9-12-4/h6,8,12H,5,7,9H2,1-4H3/b11-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.296 g/mol  logS: -2.36837  SlogP: 2.8985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606105  Sterimol/B1: 2.23112  Sterimol/B2: 2.71437  Sterimol/B3: 3.47509
  Sterimol/B4: 6.24192  Sterimol/L: 14.0451 
 
 Surface and Volume Properties
  Accessible surface: 445.407  Positive charged surface: 343.105  Negative charged surface: 102.302  Volume: 209.5
  Hydrophobic surface: 392.53  Hydrophilic surface: 52.877
 
 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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Ions/Tautomers related molecules


MMs03250977
PUBCHEM-ZINC05377781