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PUBCHEM-ZINC04671736

 MMsINC code: MMs03151339
Type: Neutral
Formula: C18H32N+
SMILES:   [N+]1(CCCCC1)(CC1C(CC(=CC1C)C)C)CC=C
InChI:   InChI=1/C18H32N/c1-5-9-19(10-7-6-8-11-19)14-18-16(3)12-15(2)13-17(18)4/h5,12,16-18H,1,6-11,13-14H2,2-4H3/q+1/t16-,17+,18+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=539.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.461 g/mol  logS: -2.97932  SlogP: 4.4115  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245958  Sterimol/B1: 2.47252  Sterimol/B2: 2.77331  Sterimol/B3: 5.41104
  Sterimol/B4: 6.96964  Sterimol/L: 12.8079 
 
 Surface and Volume Properties
  Accessible surface: 486.648  Positive charged surface: 360.519  Negative charged surface: 126.13  Volume: 290.875
  Hydrophobic surface: 400.192  Hydrophilic surface: 86.456
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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: no related molecules available.