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AURORAFEINCHEMIE-ZINC04046932

 MMsINC code: MMs00464716
Type: Neutral
Formula: C22H20N4O3
SMILES:   O(C)c1cc(ccc1)\C=N\N1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2)C1=O
InChI:   InChI=1/C22H20N4O3/c1-29-15-6-4-5-14(9-15)11-23-26-13-21(27)25-12-19-17(10-20(25)22(26)28)16-7-2-3-8-18(16)24-19/h2-9,11,20,24H,10,12-13H2,1H3/b23-11+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.427 g/mol  logS: -4.32465  SlogP: 2.57247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241363  Sterimol/B1: 2.05493  Sterimol/B2: 4.56071  Sterimol/B3: 4.9342
  Sterimol/B4: 5.0052  Sterimol/L: 21.5338 
 
 Surface and Volume Properties
  Accessible surface: 651.531  Positive charged surface: 422.215  Negative charged surface: 223.902  Volume: 358.625
  Hydrophobic surface: 509.449  Hydrophilic surface: 142.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.