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SIAL-ZINC05357668

 MMsINC code: MMs03930996
Type: Tautomer
Formula: C34H35N3O4
SMILES:   O(C(=O)C1C(C(C(OC(C)C)=O)C(N=C1C)=C)c1cn(nc1-c1cc2c(cc1)cccc
2)-c1ccccc1)C(C)C
InChI:   InChI=1/C34H35N3O4/c1-20(2)40-33(38)29-22(5)35-23(6)30(34(39)41-21(3)4)31(29)28-19-37(27-14-8-7-9-15-27)36-32(28)26-17-16-24-12-10-11-13-25(24)18-26/h7-21,29-31H,5H2,1-4,6H3/t29-,30+,31-/m1/s1

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Potential Energy
Epot(MMFF94)=171.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.671 g/mol  logS: -8.50368  SlogP: 6.8999  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.484516  Sterimol/B1: 2.96404  Sterimol/B2: 5.63801  Sterimol/B3: 8.16881
  Sterimol/B4: 9.73528  Sterimol/L: 14.9401 
 
 Surface and Volume Properties
  Accessible surface: 852.152  Positive charged surface: 516.164  Negative charged surface: 325.434  Volume: 542.25
  Hydrophobic surface: 719.577  Hydrophilic surface: 132.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs03930995
SIAL-ZINC05357668