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AURORAFEINCHEMIE-ZINC06779436

MMsINC code: MMs00481299

Type: Neutral
Formula: C21H22N4O4
SMILES:   O=C1N(N=Nc2c1cccc2)COC(=O)C(NC(=O)Cc1ccccc1)C(C)C
InChI:   InChI=1/C21H22N4O4/c1-14(2)19(22-18(26)12-15-8-4-3-5-9-15)21(28)29-13-25-20(27)16-10-6-7-11-17(16)23-24-25/h3-11,14,19H,12-13H2,1-2H3,(H,22,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.0841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.431 g/mol  logS: -4.60108  SlogP: 3.02527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719339  Sterimol/B1: 2.45932  Sterimol/B2: 3.01348  Sterimol/B3: 4.60925
  Sterimol/B4: 9.48522  Sterimol/L: 18.127 
 
 Surface and Volume Properties
  Accessible surface: 680.184  Positive charged surface: 400.581  Negative charged surface: 279.603  Volume: 372.25
  Hydrophobic surface: 548.917  Hydrophilic surface: 131.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.