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ANALYTICONDISCOVERY-ZINC05434018

 MMsINC code: MMs00037915
Type: Neutral
Formula: C23H28N4O6
SMILES:   O1C2C(OCC2OC(=O)Nc2ccccc2C(OC)=O)C(Nc2nc(ccn2)C(C)(C)C)C1
InChI:   InChI=1/C23H28N4O6/c1-23(2,3)17-9-10-24-21(27-17)25-15-11-31-19-16(12-32-18(15)19)33-22(29)26-14-8-6-5-7-13(14)20(28)30-4/h5-10,15-16,18-19H,11-12H2,1-4H3,(H,26,29)(H,24,25,27)/t15-,16+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=107.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.499 g/mol  logS: -4.64258  SlogP: 2.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324821  Sterimol/B1: 3.81094  Sterimol/B2: 4.0194  Sterimol/B3: 5.16466
  Sterimol/B4: 7.08223  Sterimol/L: 22.4334 
 
 Surface and Volume Properties
  Accessible surface: 780.16  Positive charged surface: 586.098  Negative charged surface: 194.062  Volume: 425.375
  Hydrophobic surface: 592.721  Hydrophilic surface: 187.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.