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NCID-ZINC01707473

 MMsINC code: MMs02335700
Type: Neutral
Formula: C17H36N+
SMILES:   [N+](CC(C)C)(CCCC)(C)C1CCCCCCC1
InChI:   InChI=1/C17H36N/c1-5-6-14-18(4,15-16(2)3)17-12-10-8-7-9-11-13-17/h16-17H,5-15H2,1-4H3/q+1/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.482 g/mol  logS: -3.63458  SlogP: 5.002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216274  Sterimol/B1: 3.55393  Sterimol/B2: 3.95914  Sterimol/B3: 4.02696
  Sterimol/B4: 6.35218  Sterimol/L: 14.0081 
 
 Surface and Volume Properties
  Accessible surface: 507.602  Positive charged surface: 396.651  Negative charged surface: 110.95  Volume: 303.125
  Hydrophobic surface: 436.749  Hydrophilic surface: 70.853
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.