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PUBCHEM-ZINC00907872

 MMsINC code: MMs02742690
Type: Tautomer
Formula: C25H22N2O5
SMILES:   O(C)c1ccc(cc1)C1N(Cc2ccncc2)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C25H22N2O5/c1-31-19-7-3-17(4-8-19)22-21(23(28)18-5-9-20(32-2)10-6-18)24(29)25(30)27(22)15-16-11-13-26-14-12-16/h3-14,21-22H,15H2,1-2H3/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.46 g/mol  logS: -4.37146  SlogP: 3.6124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110622  Sterimol/B1: 2.46592  Sterimol/B2: 3.85554  Sterimol/B3: 4.58871
  Sterimol/B4: 9.43533  Sterimol/L: 17.0304 
 
 Surface and Volume Properties
  Accessible surface: 658.048  Positive charged surface: 430.686  Negative charged surface: 227.363  Volume: 400.625
  Hydrophobic surface: 517.096  Hydrophilic surface: 140.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs02742688
PUBCHEM-ZINC00907872