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ASINEX-ZINC00626377

 MMsINC code: MMs00142686
Type: Tautomer
Formula: C23H22N2O4
SMILES:   O(C)c1cc(ccc1)C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(/O)
\C
InChI:   InChI=1/C23H22N2O4/c1-14(26)20-21(15-6-5-7-17(12-15)29-2)25(23(28)22(20)27)11-10-16-13-24-19-9-4-3-8-18(16)19/h3-9,12-13,21,24,26H,10-11H2,1-2H3/b20-14-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.0676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.27171  SlogP: 3.79907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10482  Sterimol/B1: 2.38459  Sterimol/B2: 4.56668  Sterimol/B3: 6.31421
  Sterimol/B4: 7.87724  Sterimol/L: 16.1466 
 
 Surface and Volume Properties
  Accessible surface: 646.943  Positive charged surface: 384.447  Negative charged surface: 257.368  Volume: 371.25
  Hydrophobic surface: 480.754  Hydrophilic surface: 166.189
 
 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:


MMs00142684
ASINEX-ZINC00626377