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IBS-ZINC01323316

 MMsINC code: MMs01767412
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C)c1ccc(N(C(=O)c2cccnc2)CC2=Cc3cc(OC)ccc3NC2=O)cc1
InChI:   InChI=1/C24H21N3O4/c1-30-20-7-5-19(6-8-20)27(24(29)16-4-3-11-25-14-16)15-18-12-17-13-21(31-2)9-10-22(17)26-23(18)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)=159.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -4.72574  SlogP: 3.7813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123433  Sterimol/B1: 1.969  Sterimol/B2: 2.14818  Sterimol/B3: 6.45083
  Sterimol/B4: 9.22678  Sterimol/L: 17.6563 
 
 Surface and Volume Properties
  Accessible surface: 668.526  Positive charged surface: 474.475  Negative charged surface: 194.051  Volume: 386.625
  Hydrophobic surface: 557.147  Hydrophilic surface: 111.379
 
 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.