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IBS-ZINC02327833

 MMsINC code: MMs01833536
Type: Neutral
Formula: C28H27N3O5
SMILES:   O(C)c1c(OC)cc(cc1OC)C1N(CCc2ccccc2)C(=O)c2n[nH]c(c12)-c1cccc
c1O
InChI:   InChI=1/C28H27N3O5/c1-34-21-15-18(16-22(35-2)27(21)36-3)26-23-24(19-11-7-8-12-20(19)32)29-30-25(23)28(33)31(26)14-13-17-9-5-4-6-10-17/h4-12,15-16,26,32H,13-14H2,1-3H3,(H,29,30)/t26-/m0/s1

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Potential Energy
Epot(MMFF94)=179.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.54 g/mol  logS: -5.91802  SlogP: 4.69147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278399  Sterimol/B1: 2.22609  Sterimol/B2: 5.40023  Sterimol/B3: 7.80222
  Sterimol/B4: 9.13658  Sterimol/L: 17.3123 
 
 Surface and Volume Properties
  Accessible surface: 759.336  Positive charged surface: 524.869  Negative charged surface: 234.467  Volume: 462.375
  Hydrophobic surface: 614.543  Hydrophilic surface: 144.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.