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IBS-ZINC05323285

 MMsINC code: MMs01939011
Type: Neutral
Formula: C24H21N3O3
SMILES:   O(c1ccc(NC(=O)CCCN2C=Nc3c(cccc3)C2=O)cc1)c1ccccc1
InChI:   InChI=1/C24H21N3O3/c28-23(11-6-16-27-17-25-22-10-5-4-9-21(22)24(27)29)26-18-12-14-20(15-13-18)30-19-7-2-1-3-8-19/h1-5,7-10,12-15,17H,6,11,16H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -5.84457  SlogP: 5.0134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377051  Sterimol/B1: 2.94622  Sterimol/B2: 2.98535  Sterimol/B3: 4.74161
  Sterimol/B4: 6.89564  Sterimol/L: 22.26 
 
 Surface and Volume Properties
  Accessible surface: 698.753  Positive charged surface: 424.662  Negative charged surface: 274.091  Volume: 384.375
  Hydrophobic surface: 592.658  Hydrophilic surface: 106.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.