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PUBCHEM-ZINC05612489

 MMsINC code: MMs03324119
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1cc(ccc1OC)C(=O)N\N=C(/C)\c1cc(NC(=O)C2CCC2)ccc1
InChI:   InChI=1/C22H25N3O4/c1-14(16-8-5-9-18(12-16)23-21(26)15-6-4-7-15)24-25-22(27)17-10-11-19(28-2)20(13-17)29-3/h5,8-13,15H,4,6-7H2,1-3H3,(H,23,26)(H,25,27)/b24-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.97124  SlogP: 3.5964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710502  Sterimol/B1: 2.43886  Sterimol/B2: 3.7731  Sterimol/B3: 5.04124
  Sterimol/B4: 9.47299  Sterimol/L: 19.4779 
 
 Surface and Volume Properties
  Accessible surface: 703.133  Positive charged surface: 365.533  Negative charged surface: 172.955  Volume: 386.375
  Hydrophobic surface: 587.317  Hydrophilic surface: 115.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.