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CHEMBLOCK-ZINC02462997

 MMsINC code: MMs00531799
Type: Tautomer
Formula: C22H24N2O4
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CCCO)C1=O)c1ccc(N(C)C)cc1
InChI:   InChI=1/C22H24N2O4/c1-23(2)17-11-9-15(10-12-17)19-18(20(26)16-7-4-3-5-8-16)21(27)22(28)24(19)13-6-14-25/h3-5,7-12,19,25-26H,6,13-14H2,1-2H3/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.78924  SlogP: 2.6522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.170206  Sterimol/B1: 2.31393  Sterimol/B2: 2.85626  Sterimol/B3: 5.00562
  Sterimol/B4: 11.8457  Sterimol/L: 14.7134 
 
 Surface and Volume Properties
  Accessible surface: 651.757  Positive charged surface: 456.426  Negative charged surface: 195.332  Volume: 369.5
  Hydrophobic surface: 506.15  Hydrophilic surface: 145.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs00531797
CHEMBLOCK-ZINC02462997