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NCID-ZINC02048474

 MMsINC code: MMs02380049
Type: Neutral
Formula: C17H32N+
SMILES:   [NH+](CC1(CC(=CC(C)=C1CCCCC)C)C)(C)C
InChI:   InChI=1/C17H31N/c1-7-8-9-10-16-15(3)11-14(2)12-17(16,4)13-18(5)6/h11H,7-10,12-13H2,1-6H3/p+1/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.45 g/mol  logS: -3.51677  SlogP: 3.384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136297  Sterimol/B1: 3.47825  Sterimol/B2: 4.69765  Sterimol/B3: 5.25268
  Sterimol/B4: 6.26943  Sterimol/L: 14.4796 
 
 Surface and Volume Properties
  Accessible surface: 543.65  Positive charged surface: 440.91  Negative charged surface: 102.74  Volume: 310.75
  Hydrophobic surface: 460.731  Hydrophilic surface: 82.919
 
 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


MMs02380050
NCID-ZINC02048474