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PUBCHEM-ZINC05985945

 MMsINC code: MMs03477986
Type: Tautomer
Formula: C21H23N3O4
SMILES:   OC1=C(C(=O)c2ccncc2)C(N(CCCN(C)C)C1=O)c1cc(O)ccc1
InChI:   InChI=1/C21H23N3O4/c1-23(2)11-4-12-24-18(15-5-3-6-16(25)13-15)17(20(27)21(24)28)19(26)14-7-9-22-10-8-14/h3,5-10,13,18,25,27H,4,11-12H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.8364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -2.34217  SlogP: 2.4127  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.251527  Sterimol/B1: 4.73095  Sterimol/B2: 5.04494  Sterimol/B3: 6.44761
  Sterimol/B4: 7.02289  Sterimol/L: 15.7348 
 
 Surface and Volume Properties
  Accessible surface: 652.248  Positive charged surface: 472.173  Negative charged surface: 180.076  Volume: 366.625
  Hydrophobic surface: 475.476  Hydrophilic surface: 176.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03477985
PUBCHEM-ZINC05985945