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PUBCHEM-ZINC05985945

 MMsINC code: MMs03477989
Type: Tautomer
Formula: C21H23N3O4
SMILES:   Oc1cc(ccc1)C\1N(CCCN(C)C)C(=O)C(=O)/C/1=C(/O)\c1ccncc1
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/h3,5-10,13,18,25-26H,4,11-12H2,1-2H3/b19-17-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -2.34217  SlogP: 2.2561  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.195953  Sterimol/B1: 4.37751  Sterimol/B2: 4.80603  Sterimol/B3: 6.22482
  Sterimol/B4: 6.24982  Sterimol/L: 15.6604 
 
 Surface and Volume Properties
  Accessible surface: 611.094  Positive charged surface: 436.984  Negative charged surface: 174.11  Volume: 364.75
  Hydrophobic surface: 441.953  Hydrophilic surface: 169.141
 
 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