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NANOSIN-ZINC04531883

 MMsINC code: MMs02207786
Type: Neutral
Formula: C28H41N2O2+
SMILES:   O(CCOCC[n+]1c2c(n(c1)C)cccc2)c1ccc(cc1CCCCC)CCCCC
InChI:   InChI=1/C28H41N2O2/c1-4-6-8-12-24-16-17-28(25(22-24)13-9-7-5-2)32-21-20-31-19-18-30-23-29(3)26-14-10-11-15-27(26)30/h10-11,14-17,22-23H,4-9,12-13,18-21H2,1-3H3/q+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.648 g/mol  logS: -8.31172  SlogP: 6.65234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057655  Sterimol/B1: 2.31409  Sterimol/B2: 3.8299  Sterimol/B3: 6.60961
  Sterimol/B4: 10.2121  Sterimol/L: 22.9422 
 
 Surface and Volume Properties
  Accessible surface: 879.021  Positive charged surface: 686.711  Negative charged surface: 192.309  Volume: 483.5
  Hydrophobic surface: 772.224  Hydrophilic surface: 106.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.