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CHEMDIV-ZINC04733741

 MMsINC code: MMs00945969
Type: Neutral
Formula: C27H27N3O6
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)Nc1ccccc1C(OCC)=O)c1cccnc
1
InChI:   InChI=1/C27H27N3O6/c1-5-36-27(33)17-10-6-7-11-20(17)29-25(31)23-18-13-21(34-3)22(35-4)14-19(18)26(32)30(2)24(23)16-9-8-12-28-15-16/h6-15,23-24H,5H2,1-4H3,(H,29,31)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.528 g/mol  logS: -4.79934  SlogP: 3.9202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225235  Sterimol/B1: 3.12692  Sterimol/B2: 4.88603  Sterimol/B3: 7.45976
  Sterimol/B4: 9.05931  Sterimol/L: 17.4161 
 
 Surface and Volume Properties
  Accessible surface: 762.383  Positive charged surface: 553.389  Negative charged surface: 208.994  Volume: 452
  Hydrophobic surface: 648.815  Hydrophilic surface: 113.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.