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NCID-ZINC05567711

 MMsINC code: MMs02476188
Type: Neutral
Formula: C34H36N2O10
SMILES:   O1c2cc(C(NCCNC(c3cc4OCOc4cc3O)c3cc(OC)c(OC)cc3)c3cc(OC)c(OC)
cc3)c(O)cc2OC1
InChI:   InChI=1/C34H36N2O10/c1-39-25-7-5-19(11-27(25)41-3)33(21-13-29-31(15-23(21)37)45-17-43-29)35-9-10-36-34(20-6-8-26(40-2)28(12-20)42-4)22-14-30-32(16-24(22)38)46-18-44-30/h5-8,11-16,33-38H,9-10,17-18H2,1-4H3/t33-,34-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 632.666 g/mol  logS: -5.58384  SlogP: 4.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170167  Sterimol/B1: 2.07468  Sterimol/B2: 3.46899  Sterimol/B3: 8.76512
  Sterimol/B4: 10.1202  Sterimol/L: 20.2226 
 
 Surface and Volume Properties
  Accessible surface: 983.069  Positive charged surface: 769.393  Negative charged surface: 213.676  Volume: 578.875
  Hydrophobic surface: 758.003  Hydrophilic surface: 225.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  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


MMs02476189
NCID-ZINC05567711