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NANOSIN-ZINC01923863

 MMsINC code: MMs02200233
Type: Neutral
Formula: C26H40NO+
SMILES:   O(CCCC[n+]1ccc(cc1)C)c1ccc(cc1C(CC)(C)C)C(CC)(C)C
InChI:   InChI=1/C26H40NO/c1-8-25(4,5)22-12-13-24(23(20-22)26(6,7)9-2)28-19-11-10-16-27-17-14-21(3)15-18-27/h12-15,17-18,20H,8-11,16,19H2,1-7H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.612 g/mol  logS: -7.47469  SlogP: 6.78332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448168  Sterimol/B1: 2.56015  Sterimol/B2: 3.50543  Sterimol/B3: 4.00288
  Sterimol/B4: 10.5494  Sterimol/L: 20.1736 
 
 Surface and Volume Properties
  Accessible surface: 738.014  Positive charged surface: 529.881  Negative charged surface: 208.133  Volume: 435
  Hydrophobic surface: 598.802  Hydrophilic surface: 139.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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.