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ASINEX-ZINC04530583

 MMsINC code: MMs00348657
Type: Neutral
Formula: C26H40NO+
SMILES:   O(CCCC[n+]1cc(ccc1)C)c1ccc(cc1CCCCC)CCCCC
InChI:   InChI=1/C26H40NO/c1-4-6-8-14-24-16-17-26(25(21-24)15-9-7-5-2)28-20-11-10-18-27-19-12-13-23(3)22-27/h12-13,16-17,19,21-22H,4-11,14-15,18,20H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.2242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.612 g/mol  logS: -7.16124  SlogP: 6.87346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403918  Sterimol/B1: 2.09338  Sterimol/B2: 3.10912  Sterimol/B3: 4.54905
  Sterimol/B4: 13.3218  Sterimol/L: 21.6504 
 
 Surface and Volume Properties
  Accessible surface: 826.659  Positive charged surface: 631.799  Negative charged surface: 194.86  Volume: 442.125
  Hydrophobic surface: 748.683  Hydrophilic surface: 77.976
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.