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NCID-ZINC05567702

 MMsINC code: MMs02476187
Type: Ionized
Formula: C34H37N2O10+
SMILES:   O1c2cc(C(NCC[NH2+]C(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/p+1/t33-,34+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 633.674 g/mol  logS: -5.55945  SlogP: 3.8126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127274  Sterimol/B1: 2.27418  Sterimol/B2: 6.15759  Sterimol/B3: 7.318
  Sterimol/B4: 10.7117  Sterimol/L: 21.2309 
 
 Surface and Volume Properties
  Accessible surface: 1013.72  Positive charged surface: 793.712  Negative charged surface: 220.013  Volume: 592.25
  Hydrophobic surface: 784.174  Hydrophilic surface: 229.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02476186
NCID-ZINC05567702