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ASINEX-ZINC04453819

 MMsINC code: MMs00337916
Type: Tautomer
Formula: C23H22N2O4
SMILES:   O(C)c1ccccc1C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C23H22N2O4/c1-14(26)20-21(17-8-4-6-10-19(17)29-2)25(23(28)22(20)27)12-11-15-13-24-18-9-5-3-7-16(15)18/h3-10,13,20-21,24H,11-12H2,1-2H3/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -4.17005  SlogP: 3.17227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132338  Sterimol/B1: 3.61554  Sterimol/B2: 5.52451  Sterimol/B3: 5.5668
  Sterimol/B4: 5.83075  Sterimol/L: 15.5942 
 
 Surface and Volume Properties
  Accessible surface: 627.062  Positive charged surface: 377.414  Negative charged surface: 245.254  Volume: 371.75
  Hydrophobic surface: 479.121  Hydrophilic surface: 147.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00337915
ASINEX-ZINC04453819