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IBS-ZINC05350482

 MMsINC code: MMs01943624
Type: Neutral
Formula: C20H19N3O4
SMILES:   O1C=2N=CN(CCO)C(=N)C=2C(c2c1cc(O)cc2)c1ccccc1OC
InChI:   InChI=1/C20H19N3O4/c1-26-15-5-3-2-4-13(15)17-14-7-6-12(25)10-16(14)27-20-18(17)19(21)23(8-9-24)11-22-20/h2-7,10-11,17,21,24-25H,8-9H2,1H3/b21-19+/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=71.6841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.49915  SlogP: 2.45017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222619  Sterimol/B1: 2.1231  Sterimol/B2: 2.53226  Sterimol/B3: 6.87885
  Sterimol/B4: 9.68699  Sterimol/L: 14.0911 
 
 Surface and Volume Properties
  Accessible surface: 592.385  Positive charged surface: 412.341  Negative charged surface: 180.044  Volume: 338.25
  Hydrophobic surface: 420.076  Hydrophilic surface: 172.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.