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SIAL-ZINC05317377

 MMsINC code: MMs03929506
Type: Tautomer
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.727 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: 0.141288  Sterimol/B1: 2.41297  Sterimol/B2: 2.67957  Sterimol/B3: 6.69904
  Sterimol/B4: 11.0472  Sterimol/L: 17.6147 
 
 Surface and Volume Properties
  Accessible surface: 793.572  Positive charged surface: 439.756  Negative charged surface: 353.816  Volume: 487.5
  Hydrophobic surface: 607.413  Hydrophilic surface: 186.159
 
 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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Parent related molecule:


MMs03929505
SIAL-ZINC05317377