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ANALYTICONDISCOVERY-ZINC04260896

 MMsINC code: MMs00034866
Type: Neutral
Formula: C18H22N4O5
SMILES:   O1C2C(OCC2n2nnc(c2)COC)C(NC(=O)c2ccc(OC)cc2)C1
InChI:   InChI=1/C18H22N4O5/c1-24-8-12-7-22(21-20-12)15-10-27-16-14(9-26-17(15)16)19-18(23)11-3-5-13(25-2)6-4-11/h3-7,14-17H,8-10H2,1-2H3,(H,19,23)/t14-,15-,16+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=105.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.397 g/mol  logS: -2.07812  SlogP: 0.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416745  Sterimol/B1: 2.08322  Sterimol/B2: 2.84704  Sterimol/B3: 4.16421
  Sterimol/B4: 9.27684  Sterimol/L: 17.6767 
 
 Surface and Volume Properties
  Accessible surface: 653.937  Positive charged surface: 470.613  Negative charged surface: 183.324  Volume: 340.375
  Hydrophobic surface: 506.235  Hydrophilic surface: 147.702
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.