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OTAVA-ZINC01796975

 MMsINC code: MMs02564071
Type: Neutral
Formula: C26H26N2O3
SMILES:   O(C)c1ccccc1C(Nc1ccc(cc1)C(OCC)=O)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C26H26N2O3/c1-4-31-26(29)18-13-15-19(16-14-18)28-25(21-10-6-8-12-23(21)30-3)24-17(2)27-22-11-7-5-9-20(22)24/h5-16,25,27-28H,4H2,1-3H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.505 g/mol  logS: -6.07975  SlogP: 5.95862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15868  Sterimol/B1: 4.58185  Sterimol/B2: 5.32919  Sterimol/B3: 5.90991
  Sterimol/B4: 6.35499  Sterimol/L: 18.6369 
 
 Surface and Volume Properties
  Accessible surface: 708.238  Positive charged surface: 454.617  Negative charged surface: 249.762  Volume: 413.25
  Hydrophobic surface: 615.555  Hydrophilic surface: 92.683
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.