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AURORAFEINCHEMIE-ZINC05451620

 MMsINC code: MMs00475522
Type: Neutral
Formula: C22H22N4O4
SMILES:   O=C1N(C(Cc2c3c([nH]c2)cccc3)C(=O)NCCOC)C(=O)Nc2c1cccc2
InChI:   InChI=1/C22H22N4O4/c1-30-11-10-23-20(27)19(12-14-13-24-17-8-4-2-6-15(14)17)26-21(28)16-7-3-5-9-18(16)25-22(26)29/h2-9,13,19,24H,10-12H2,1H3,(H,23,27)(H,25,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.26639  SlogP: 2.52947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0995625  Sterimol/B1: 3.34159  Sterimol/B2: 4.75338  Sterimol/B3: 5.22162
  Sterimol/B4: 5.59757  Sterimol/L: 16.8809 
 
 Surface and Volume Properties
  Accessible surface: 643.355  Positive charged surface: 433.51  Negative charged surface: 206.867  Volume: 375.875
  Hydrophobic surface: 497.31  Hydrophilic surface: 146.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.