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NCID-ZINC05699580

 MMsINC code: MMs02486282
Type: Neutral
Formula: C26H25NO5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(O)=CC=3)C(\N=C\c3ccccc3)CCc2cc1OC
InChI:   InChI=1/C26H25NO5/c1-30-23-13-17-9-11-20(27-15-16-7-5-4-6-8-16)19-14-22(29)21(28)12-10-18(19)24(17)26(32-3)25(23)31-2/h4-8,10,12-15,20H,9,11H2,1-3H3,(H,28,29)/b27-15+/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.488 g/mol  logS: -5.48135  SlogP: 4.48067  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243084  Sterimol/B1: 2.19559  Sterimol/B2: 3.38796  Sterimol/B3: 6.59374
  Sterimol/B4: 10.6115  Sterimol/L: 16.3982 
 
 Surface and Volume Properties
  Accessible surface: 690.403  Positive charged surface: 476.797  Negative charged surface: 213.606  Volume: 413.375
  Hydrophobic surface: 570.831  Hydrophilic surface: 119.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.