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NCID-ZINC05351654

 MMsINC code: MMs02454055
Type: Neutral
Formula: C37H36N2O4+2
SMILES:   O(c1cc(ccc1OC)Cc1[n+](ccc2c1cc(OC)cc2)C)c1ccc(cc1)Cc1c2c(ccc
1OC)cc[n+](c2)C
InChI:   InChI=1/C37H36N2O4/c1-38-18-16-28-10-15-35(41-4)32(33(28)24-38)20-25-6-11-29(12-7-25)43-37-22-26(8-14-36(37)42-5)21-34-31-23-30(40-3)13-9-27(31)17-19-39(34)2/h6-19,22-24H,20-21H2,1-5H3/q+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=242.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 572.705 g/mol  logS: -8.05623  SlogP: 7.36004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206919  Sterimol/B1: 2.18444  Sterimol/B2: 6.14698  Sterimol/B3: 8.09943
  Sterimol/B4: 9.30751  Sterimol/L: 19.0656 
 
 Surface and Volume Properties
  Accessible surface: 885.494  Positive charged surface: 683.428  Negative charged surface: 184.567  Volume: 567.375
  Hydrophobic surface: 791.071  Hydrophilic surface: 94.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.