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ASINEX-ZINC00797978

 MMsINC code: MMs00168641
Type: Tautomer
Formula: C23H20N2O5
SMILES:   o1cccc1CN1C(C(C(=O)c2cc(OCC)ccc2)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C23H20N2O5/c1-2-29-17-8-3-6-15(12-17)21(26)19-20(16-7-4-10-24-13-16)25(23(28)22(19)27)14-18-9-5-11-30-18/h3-13,19-20H,2,14H2,1H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -4.39986  SlogP: 3.5869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121502  Sterimol/B1: 4.41028  Sterimol/B2: 4.41307  Sterimol/B3: 5.1387
  Sterimol/B4: 5.27114  Sterimol/L: 18.9944 
 
 Surface and Volume Properties
  Accessible surface: 640.648  Positive charged surface: 375.358  Negative charged surface: 265.29  Volume: 375.5
  Hydrophobic surface: 483.147  Hydrophilic surface: 157.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs00168639
ASINEX-ZINC00797978