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AURORAFEINCHEMIE-ZINC04260826

 MMsINC code: MMs00469094
Type: Neutral
Formula: C22H22N4O4
SMILES:   O1C2C(OCC2OC(=O)NCc2ccccc2)C(n2nnc(c2)-c2ccccc2)C1
InChI:   InChI=1/C22H22N4O4/c27-22(23-11-15-7-3-1-4-8-15)30-19-14-29-20-18(13-28-21(19)20)26-12-17(24-25-26)16-9-5-2-6-10-16/h1-10,12,18-21H,11,13-14H2,(H,23,27)/t18-,19+,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=85.3469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -4.23062  SlogP: 2.9407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400263  Sterimol/B1: 2.42355  Sterimol/B2: 3.31909  Sterimol/B3: 5.17814
  Sterimol/B4: 6.19695  Sterimol/L: 22.3457 
 
 Surface and Volume Properties
  Accessible surface: 710.388  Positive charged surface: 430.686  Negative charged surface: 279.702  Volume: 380.625
  Hydrophobic surface: 572.583  Hydrophilic surface: 137.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.