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PUBCHEM-ZINC00633145

 MMsINC code: MMs02716682
Type: Neutral
Formula: C24H21N3O3
SMILES:   O(C)c1cc(OC)ccc1NC(=O)c1cnn(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C24H21N3O3/c1-29-19-13-14-21(22(15-19)30-2)26-24(28)20-16-25-27(18-11-7-4-8-12-18)23(20)17-9-5-3-6-10-17/h3-16H,1-2H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.45 g/mol  logS: -6.00472  SlogP: 4.8088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388675  Sterimol/B1: 2.54109  Sterimol/B2: 3.86548  Sterimol/B3: 4.0106
  Sterimol/B4: 8.24211  Sterimol/L: 18.9513 
 
 Surface and Volume Properties
  Accessible surface: 673.963  Positive charged surface: 458.799  Negative charged surface: 215.164  Volume: 384.25
  Hydrophobic surface: 619.854  Hydrophilic surface: 54.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.