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NCID-ZINC02022264

 MMsINC code: MMs02377669
Type: Neutral
Formula: C14H28N+
SMILES:   [NH+](CC(C)C)(CC(C)C)C1CCCC=C1
InChI:   InChI=1/C14H27N/c1-12(2)10-15(11-13(3)4)14-8-6-5-7-9-14/h6,8,12-14H,5,7,9-11H2,1-4H3/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.385 g/mol  logS: -2.17911  SlogP: 2.292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20684  Sterimol/B1: 2.27104  Sterimol/B2: 2.80677  Sterimol/B3: 4.08779
  Sterimol/B4: 8.85797  Sterimol/L: 11.479 
 
 Surface and Volume Properties
  Accessible surface: 472.643  Positive charged surface: 363.096  Negative charged surface: 109.547  Volume: 260.125
  Hydrophobic surface: 374.701  Hydrophilic surface: 97.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs02377670
NCID-ZINC02022264