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IBS-ZINC05205749

 MMsINC code: MMs01929747
Type: Neutral
Formula: C19H22N4O5
SMILES:   O=C1N2C(=Nc3n(CCCOC)c(cc13)C(=O)NCC(OC)=O)C(=CC=C2)C
InChI:   InChI=1/C19H22N4O5/c1-12-6-4-7-23-16(12)21-17-13(19(23)26)10-14(22(17)8-5-9-27-2)18(25)20-11-15(24)28-3/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=59.1273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -2.72976  SlogP: 1.6532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0298476  Sterimol/B1: 2.67155  Sterimol/B2: 3.75066  Sterimol/B3: 6.3637
  Sterimol/B4: 7.96228  Sterimol/L: 18.7127 
 
 Surface and Volume Properties
  Accessible surface: 672.963  Positive charged surface: 471.675  Negative charged surface: 201.288  Volume: 356.5
  Hydrophobic surface: 527.78  Hydrophilic surface: 145.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.