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PUBCHEM-ZINC01358645

 MMsINC code: MMs02799373
Type: Neutral
Formula: C22H21N3O3
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1ncc(NC(=O)CCc2ccccc2)cc1
InChI:   InChI=1/C22H21N3O3/c1-28-19-11-8-17(9-12-19)22(27)25-20-13-10-18(15-23-20)24-21(26)14-7-16-5-3-2-4-6-16/h2-6,8-13,15H,7,14H2,1H3,(H,24,26)(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.428 g/mol  logS: -4.37175  SlogP: 3.91377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173641  Sterimol/B1: 2.33597  Sterimol/B2: 3.04725  Sterimol/B3: 3.543
  Sterimol/B4: 5.50461  Sterimol/L: 24.5912 
 
 Surface and Volume Properties
  Accessible surface: 687.379  Positive charged surface: 446.896  Negative charged surface: 240.484  Volume: 364.75
  Hydrophobic surface: 578.959  Hydrophilic surface: 108.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.