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MDPI-ZINC04273410

 MMsINC code: MMs02186545
Type: Neutral
Formula: C40H50N2O6+2
SMILES:   O(C)c1cc2c(cc1OC)CC[N+](C)(C)C2Cc1cc(-c2cc(ccc2O)CC2[N+](CCc
3c2cc(OC)c(OC)c3)(C)C)c(O)cc1
InChI:   InChI=1/C40H48N2O6/c1-41(2)15-13-27-21-37(45-5)39(47-7)23-29(27)33(41)19-25-9-11-35(43)31(17-25)32-18-26(10-12-36(32)44)20-34-30-24-40(48-8)38(46-6)22-28(30)14-16-42(34,3)4/h9-12,17-18,21-24,33-34H,13-16,19-20H2,1-8H3/p+2/t33-,34-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=361.993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 654.848 g/mol  logS: -6.7975  SlogP: 6.82268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128755  Sterimol/B1: 3.20657  Sterimol/B2: 6.34496  Sterimol/B3: 7.40031
  Sterimol/B4: 7.47401  Sterimol/L: 21.4465 
 
 Surface and Volume Properties
  Accessible surface: 971.412  Positive charged surface: 790.214  Negative charged surface: 180.66  Volume: 643
  Hydrophobic surface: 814.618  Hydrophilic surface: 156.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.