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IBS-ZINC01480932

 MMsINC code: MMs01771003
Type: Tautomer
Formula: C24H21N3O6
SMILES:   O(C)c1cc(ccc1OC)C\1N(C(=O)C(=O)/C/1=C(/O)\c1ccc(OC)cc1)c1ncc
cn1
InChI:   InChI=1/C24H21N3O6/c1-31-16-8-5-14(6-9-16)21(28)19-20(15-7-10-17(32-2)18(13-15)33-3)27(23(30)22(19)29)24-25-11-4-12-26-24/h4-13,20,28H,1-3H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.447 g/mol  logS: -5.3422  SlogP: 3.2242  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.304875  Sterimol/B1: 3.61004  Sterimol/B2: 5.53581  Sterimol/B3: 5.83457
  Sterimol/B4: 6.85289  Sterimol/L: 16.3561 
 
 Surface and Volume Properties
  Accessible surface: 649.116  Positive charged surface: 474.35  Negative charged surface: 174.766  Volume: 402
  Hydrophobic surface: 500.366  Hydrophilic surface: 148.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01771001
IBS-ZINC01480932