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IBS-ZINC02586868

 MMsINC code: MMs01869532
Type: Tautomer
Formula: C23H25N3O5
SMILES:   O=C1/C(=C(\O)/c2ccncc2)/C(N(CCCN(C)C)C1=O)c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C23H25N3O5/c1-25(2)13-4-14-26-19(15-5-7-17(8-6-15)23(30)31-3)18(21(28)22(26)29)20(27)16-9-11-24-12-10-16/h5-12,19,27H,4,13-14H2,1-3H3/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -3.08585  SlogP: 2.3371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.134594  Sterimol/B1: 4.18672  Sterimol/B2: 4.37243  Sterimol/B3: 6.3666
  Sterimol/B4: 9.2146  Sterimol/L: 16.6232 
 
 Surface and Volume Properties
  Accessible surface: 719.634  Positive charged surface: 545.957  Negative charged surface: 173.677  Volume: 402.625
  Hydrophobic surface: 565.766  Hydrophilic surface: 153.868
 
 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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Parent related molecule:


MMs01869529
IBS-ZINC02586868