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AURORAFEINCHEMIE-ZINC05204658

 MMsINC code: MMs00472776
Type: Neutral
Formula: C23H20N4O4
SMILES:   o1c2c(nc1-c1cccnc1)cc(NC(=O)NC(Cc1ccccc1)C(OC)=O)cc2
InChI:   InChI=1/C23H20N4O4/c1-30-22(28)19(12-15-6-3-2-4-7-15)27-23(29)25-17-9-10-20-18(13-17)26-21(31-20)16-8-5-11-24-14-16/h2-11,13-14,19H,12H2,1H3,(H2,25,27,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.437 g/mol  logS: -5.72326  SlogP: 3.79557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121676  Sterimol/B1: 2.01753  Sterimol/B2: 2.40919  Sterimol/B3: 7.11156
  Sterimol/B4: 10.6917  Sterimol/L: 17.945 
 
 Surface and Volume Properties
  Accessible surface: 721.147  Positive charged surface: 476.814  Negative charged surface: 244.332  Volume: 389.125
  Hydrophobic surface: 589.512  Hydrophilic surface: 131.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules: no related molecules available.