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PUBCHEM-ZINC05985960

MMsINC code: MMs03478056

Type: Tautomer
Formula: C22H23N3O5
SMILES:   OC1=C(C(=O)c2ccncc2)C(N(CCN(C)C)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H23N3O5/c1-24(2)12-13-25-18(14-4-6-16(7-5-14)22(29)30-3)17(20(27)21(25)28)19(26)15-8-10-23-11-9-15/h4-11,18,27H,12-13H2,1-3H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.0638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -2.88408  SlogP: 2.1036  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.219743  Sterimol/B1: 2.2844  Sterimol/B2: 3.62294  Sterimol/B3: 7.46393
  Sterimol/B4: 10.6561  Sterimol/L: 15.6875 
 
 Surface and Volume Properties
  Accessible surface: 685.243  Positive charged surface: 502.019  Negative charged surface: 183.224  Volume: 385.875
  Hydrophobic surface: 518.96  Hydrophilic surface: 166.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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MMs03478055
PUBCHEM-ZINC05985960