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IBS-ZINC01446550

 MMsINC code: MMs01767834
Type: Tautomer
Formula: C28H28N2O4
SMILES:   O(C)c1ccc(cc1)/C(/O)=C\1/C(N(Cc2cccnc2)C(=O)C/1=O)c1ccc(cc1)
C(C)(C)C
InChI:   InChI=1/C28H28N2O4/c1-28(2,3)21-11-7-19(8-12-21)24-23(25(31)20-9-13-22(34-4)14-10-20)26(32)27(33)30(24)17-18-6-5-15-29-16-18/h5-16,24,31H,17H2,1-4H3/b25-23-/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.542 g/mol  logS: -6.44232  SlogP: 5.3715  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.301743  Sterimol/B1: 2.486  Sterimol/B2: 3.16182  Sterimol/B3: 8.00756
  Sterimol/B4: 9.62801  Sterimol/L: 16.064 
 
 Surface and Volume Properties
  Accessible surface: 700.91  Positive charged surface: 464.086  Negative charged surface: 236.824  Volume: 447.75
  Hydrophobic surface: 509.829  Hydrophilic surface: 191.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01767830
IBS-ZINC01446550