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NCID-ZINC01666134

 MMsINC code: MMs02302296
Type: Neutral
Formula: C13H26N+
SMILES:   [NH+](C(C)C)(C(C)C)CC#CCCCC
InChI:   InChI=1/C13H25N/c1-6-7-8-9-10-11-14(12(2)3)13(4)5/h12-13H,6-8,11H2,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.358 g/mol  logS: -3.56759  SlogP: 1.88171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109489  Sterimol/B1: 3.29258  Sterimol/B2: 3.47718  Sterimol/B3: 4.49472
  Sterimol/B4: 4.69234  Sterimol/L: 14.8012 
 
 Surface and Volume Properties
  Accessible surface: 485.499  Positive charged surface: 368.539  Negative charged surface: 116.961  Volume: 250.5
  Hydrophobic surface: 364.573  Hydrophilic surface: 120.926
 
 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


MMs02302297
NCID-ZINC01666134