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PUBCHEM-ZINC05457334

 MMsINC code: MMs03275277
Type: Neutral
Formula: C17H29N
SMILES:   N(CCCCCCCC#CC#CCCCC)(C)C
InChI:   InChI=1/C17H29N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)3/h4-6,11-17H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.0103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.426 g/mol  logS: -5.35595  SlogP: 4.08562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124125  Sterimol/B1: 2.91615  Sterimol/B2: 2.96887  Sterimol/B3: 3.61595
  Sterimol/B4: 4.21712  Sterimol/L: 24.0077 
 
 Surface and Volume Properties
  Accessible surface: 639.564  Positive charged surface: 503.223  Negative charged surface: 84.9728  Volume: 309
  Hydrophobic surface: 581.393  Hydrophilic surface: 58.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03275278
PUBCHEM-ZINC05457334