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PUBCHEM-ZINC00633158

MMsINC code: MMs02716691

Type: Neutral
Formula: C24H21N3O3
SMILES:   O(C)c1cc(NC(=O)c2cnn(c2-c2ccccc2)-c2ccccc2)ccc1OC
InChI:   InChI=1/C24H21N3O3/c1-29-21-14-13-18(15-22(21)30-2)26-24(28)20-16-25-27(19-11-7-4-8-12-19)23(20)17-9-5-3-6-10-17/h3-16H,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=149.527 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: 0.0382908  Sterimol/B1: 2.54104  Sterimol/B2: 3.83243  Sterimol/B3: 4.05196
  Sterimol/B4: 7.32717  Sterimol/L: 18.9329 
 
 Surface and Volume Properties
  Accessible surface: 677.662  Positive charged surface: 453.747  Negative charged surface: 223.915  Volume: 385.125
  Hydrophobic surface: 617.829  Hydrophilic surface: 59.833
 
 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.