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IBS-ZINC01850816

 MMsINC code: MMs01778896
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C)c1ccc(N(C(=O)c2ncccc2)CC2=Cc3cc(OC)ccc3NC2=O)cc1
InChI:   InChI=1/C24H21N3O4/c1-30-19-8-6-18(7-9-19)27(24(29)22-5-3-4-12-25-22)15-17-13-16-14-20(31-2)10-11-21(16)26-23(17)28/h3-14H,15H2,1-2H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -4.87866  SlogP: 3.7813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120724  Sterimol/B1: 2.13199  Sterimol/B2: 2.13424  Sterimol/B3: 6.26441
  Sterimol/B4: 9.82201  Sterimol/L: 17.3337 
 
 Surface and Volume Properties
  Accessible surface: 668.898  Positive charged surface: 466.185  Negative charged surface: 202.712  Volume: 388.5
  Hydrophobic surface: 564.297  Hydrophilic surface: 104.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.