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IBS-ZINC02431733

 MMsINC code: MMs01862062
Type: Neutral
Formula: C28H27N3O5
SMILES:   O(C)c1cc(ccc1OC)C1N(CCc2ccc(OC)cc2)C(=O)c2n[nH]c(c12)-c1cccc
c1O
InChI:   InChI=1/C28H27N3O5/c1-34-19-11-8-17(9-12-19)14-15-31-27(18-10-13-22(35-2)23(16-18)36-3)24-25(29-30-26(24)28(31)33)20-6-4-5-7-21(20)32/h4-13,16,27,32H,14-15H2,1-3H3,(H,29,30)/t27-/m0/s1

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Potential Energy
Epot(MMFF94)=175.626 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: 0.15036  Sterimol/B1: 4.70189  Sterimol/B2: 4.88353  Sterimol/B3: 5.76574
  Sterimol/B4: 7.10181  Sterimol/L: 19.4965 
 
 Surface and Volume Properties
  Accessible surface: 762.438  Positive charged surface: 538.346  Negative charged surface: 224.091  Volume: 459.375
  Hydrophobic surface: 610.88  Hydrophilic surface: 151.558
 
 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.