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NCID-ZINC01666141

 MMsINC code: MMs02302310
Type: Neutral
Formula: C12H24N+
SMILES:   [NH+](CCCC)(CCCC)CC#CC
InChI:   InChI=1/C12H23N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-5,7-8,10-12H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.55258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.331 g/mol  logS: -2.80149  SlogP: 1.49481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120455  Sterimol/B1: 2.35378  Sterimol/B2: 3.18244  Sterimol/B3: 3.27556
  Sterimol/B4: 8.69685  Sterimol/L: 14.2816 
 
 Surface and Volume Properties
  Accessible surface: 489.353  Positive charged surface: 370.392  Negative charged surface: 118.961  Volume: 234.875
  Hydrophobic surface: 388.302  Hydrophilic surface: 101.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs02302311
NCID-ZINC01666141