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NCID-ZINC04900684

 MMsINC code: MMs02415152
Type: Neutral
Formula: C29H36N2O6
SMILES:   O(C)c1cccc(C2N(CCCN2Cc2cc(OC)c(OC)cc2)Cc2cc(OC)c(OC)cc2)c1O
InChI:   InChI=1/C29H36N2O6/c1-33-23-12-10-20(16-26(23)36-4)18-30-14-7-15-31(19-21-11-13-24(34-2)27(17-21)37-5)29(30)22-8-6-9-25(35-3)28(22)32/h6,8-13,16-17,29,32H,7,14-15,18-19H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.615 g/mol  logS: -4.81131  SlogP: 5.4702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181929  Sterimol/B1: 2.17508  Sterimol/B2: 3.52363  Sterimol/B3: 6.80073
  Sterimol/B4: 11.7186  Sterimol/L: 19.0161 
 
 Surface and Volume Properties
  Accessible surface: 808.827  Positive charged surface: 657.779  Negative charged surface: 151.049  Volume: 497.875
  Hydrophobic surface: 725.014  Hydrophilic surface: 83.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  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.