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CHEMDIV-ZINC04733188

 MMsINC code: MMs00945678
Type: Neutral
Formula: C26H27N3O6
SMILES:   O(C)c1cc(OC)ccc1NC(=O)C1c2c(cc(OC)c(OC)c2)C(=O)N(C)C1c1cccnc
1
InChI:   InChI=1/C26H27N3O6/c1-29-24(15-7-6-10-27-14-15)23(17-12-21(34-4)22(35-5)13-18(17)26(29)31)25(30)28-19-9-8-16(32-2)11-20(19)33-3/h6-14,23-24H,1-5H3,(H,28,30)/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.517 g/mol  logS: -4.19116  SlogP: 3.7607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241546  Sterimol/B1: 2.1701  Sterimol/B2: 4.31908  Sterimol/B3: 7.71434
  Sterimol/B4: 10.2908  Sterimol/L: 17.4124 
 
 Surface and Volume Properties
  Accessible surface: 735.965  Positive charged surface: 599.069  Negative charged surface: 136.896  Volume: 443
  Hydrophobic surface: 641.947  Hydrophilic surface: 94.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.