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IBS-ZINC02096041

 MMsINC code: MMs01783575
Type: Neutral
Formula: C25H31N3O5
SMILES:   O(C)c1cc(Cc2nccc3c2cc(OC)c(OC)c3)c(NC(=O)NC(C)(C)C)cc1OC
InChI:   InChI=1/C25H31N3O5/c1-25(2,3)28-24(29)27-18-14-23(33-7)21(31-5)12-16(18)10-19-17-13-22(32-6)20(30-4)11-15(17)8-9-26-19/h8-9,11-14H,10H2,1-7H3,(H2,27,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.539 g/mol  logS: -5.18693  SlogP: 4.77997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101016  Sterimol/B1: 2.78135  Sterimol/B2: 3.79971  Sterimol/B3: 5.47685
  Sterimol/B4: 8.5859  Sterimol/L: 16.9643 
 
 Surface and Volume Properties
  Accessible surface: 711.204  Positive charged surface: 560.832  Negative charged surface: 140.668  Volume: 441.25
  Hydrophobic surface: 591.76  Hydrophilic surface: 119.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.