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ASINEX-ZINC00797977

 MMsINC code: MMs00168638
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/h3-13,20,26H,2,14H2,1H3/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.422 g/mol  logS: -4.50152  SlogP: 4.0571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0729136  Sterimol/B1: 3.3049  Sterimol/B2: 3.44823  Sterimol/B3: 4.45685
  Sterimol/B4: 6.86516  Sterimol/L: 17.8112 
 
 Surface and Volume Properties
  Accessible surface: 632.241  Positive charged surface: 384.989  Negative charged surface: 247.252  Volume: 373.125
  Hydrophobic surface: 488.333  Hydrophilic surface: 143.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs00168635
ASINEX-ZINC00797977