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NCID-ZINC01673558

 MMsINC code: MMs02309407
Type: Neutral
Formula: C15H32N+
SMILES:   [NH+](CCCCCCCCCC=C)(CC)CC
InChI:   InChI=1/C15H31N/c1-4-7-8-9-10-11-12-13-14-15-16(5-2)6-3/h4H,1,5-15H2,2-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.428 g/mol  logS: -4.4166  SlogP: 3.2179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317653  Sterimol/B1: 2.49713  Sterimol/B2: 2.74875  Sterimol/B3: 3.83025
  Sterimol/B4: 6.40673  Sterimol/L: 19.4549 
 
 Surface and Volume Properties
  Accessible surface: 593.683  Positive charged surface: 472.992  Negative charged surface: 120.691  Volume: 291.25
  Hydrophobic surface: 484.577  Hydrophilic surface: 109.106
 
 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


MMs02309408
NCID-ZINC01673558