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CHEMDIV-ZINC04765957

 MMsINC code: MMs00951092
Type: Neutral
Formula: C28H31N3O6
SMILES:   O(C)c1c(OC)cc(N2C(C(CCC2=O)C(=O)NCc2cccnc2)c2ccc(OC)cc2)cc1O
C
InChI:   InChI=1/C28H31N3O6/c1-34-21-9-7-19(8-10-21)26-22(28(33)30-17-18-6-5-13-29-16-18)11-12-25(32)31(26)20-14-23(35-2)27(37-4)24(15-20)36-3/h5-10,13-16,22,26H,11-12,17H2,1-4H3,(H,30,33)/t22-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=221.106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.571 g/mol  logS: -4.12174  SlogP: 4.2786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153254  Sterimol/B1: 2.56904  Sterimol/B2: 3.00985  Sterimol/B3: 6.77261
  Sterimol/B4: 11.1021  Sterimol/L: 19.5216 
 
 Surface and Volume Properties
  Accessible surface: 780.422  Positive charged surface: 610.951  Negative charged surface: 169.471  Volume: 474.5
  Hydrophobic surface: 682.284  Hydrophilic surface: 98.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.