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NCID-ZINC01666312

 MMsINC code: MMs02302505
Type: Neutral
Formula: C18H26N2+2
SMILES:   [n+]1(ccc(cc1)C)C(CCC([n+]1ccc(cc1)C)C)C
InChI:   InChI=1/C18H26N2/c1-15-7-11-19(12-8-15)17(3)5-6-18(4)20-13-9-16(2)10-14-20/h7-14,17-18H,5-6H2,1-4H3/q+2/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.42 g/mol  logS: -2.40798  SlogP: 3.67184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720613  Sterimol/B1: 3.60575  Sterimol/B2: 3.87678  Sterimol/B3: 3.90795
  Sterimol/B4: 5.11255  Sterimol/L: 18.3732 
 
 Surface and Volume Properties
  Accessible surface: 573.059  Positive charged surface: 408.512  Negative charged surface: 164.547  Volume: 305.625
  Hydrophobic surface: 486.809  Hydrophilic surface: 86.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.