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SIAL-ZINC05317377

 MMsINC code: MMs03929505
Type: Neutral
Formula: C30H29N3O4
SMILES:   O(C(=O)C1C(C(C(OCC=C)=O)C(N=C1C)=C)c1cn(nc1-c1ccccc1)-c1cccc
c1)CC=C
InChI:   InChI=1/C30H29N3O4/c1-5-17-36-29(34)25-20(3)31-21(4)26(30(35)37-18-6-2)27(25)24-19-33(23-15-11-8-12-16-23)32-28(24)22-13-9-7-10-14-22/h5-16,19,25-27H,1-3,17-18H2,4H3/t25-,26+,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.579 g/mol  logS: -6.30942  SlogP: 5.3019  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.183833  Sterimol/B1: 2.23163  Sterimol/B2: 4.22861  Sterimol/B3: 7.62996
  Sterimol/B4: 9.38372  Sterimol/L: 17.6187 
 
 Surface and Volume Properties
  Accessible surface: 794.412  Positive charged surface: 428.575  Negative charged surface: 365.837  Volume: 487.875
  Hydrophobic surface: 595.554  Hydrophilic surface: 198.858
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03929506
SIAL-ZINC05317377