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AURORAFEINCHEMIE-ZINC05325069

 MMsINC code: MMs00473866
Type: Neutral
Formula: C24H21N3O4
SMILES:   o1c2c(nc1-c1cc(NC(=O)NC(Cc3ccccc3)C(OC)=O)ccc1)cccc2
InChI:   InChI=1/C24H21N3O4/c1-30-23(28)20(14-16-8-3-2-4-9-16)27-24(29)25-18-11-7-10-17(15-18)22-26-19-12-5-6-13-21(19)31-22/h2-13,15,20H,14H2,1H3,(H2,25,27,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -6.9814  SlogP: 4.40057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219431  Sterimol/B1: 2.35077  Sterimol/B2: 4.31298  Sterimol/B3: 8.08279
  Sterimol/B4: 9.41508  Sterimol/L: 16.522 
 
 Surface and Volume Properties
  Accessible surface: 723.486  Positive charged surface: 443.765  Negative charged surface: 279.722  Volume: 393.375
  Hydrophobic surface: 610.66  Hydrophilic surface: 112.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.