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NCID-ZINC02048474

 MMsINC code: MMs02380050
Type: Tautomer
Formula: C17H31N
SMILES:   N(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/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.442 g/mol  logS: -3.54116  SlogP: 4.8011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222125  Sterimol/B1: 4.004  Sterimol/B2: 4.31995  Sterimol/B3: 4.98506
  Sterimol/B4: 5.50411  Sterimol/L: 14.4993 
 
 Surface and Volume Properties
  Accessible surface: 509.925  Positive charged surface: 403.728  Negative charged surface: 106.196  Volume: 297.25
  Hydrophobic surface: 469.39  Hydrophilic surface: 40.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs02380049
NCID-ZINC02048474