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IBS-ZINC04741840

 MMsINC code: MMs01891324
Type: Neutral
Formula: C20H19N3O4
SMILES:   Oc1cc(ccc1O)C1n2c3c(nc2NC(C)=C1C(OCC)=O)cccc3
InChI:   InChI=1/C20H19N3O4/c1-3-27-19(26)17-11(2)21-20-22-13-6-4-5-7-14(13)23(20)18(17)12-8-9-15(24)16(25)10-12/h4-10,18,24-25H,3H2,1-2H3,(H,21,22)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.61333  SlogP: 3.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157178  Sterimol/B1: 3.78308  Sterimol/B2: 4.75181  Sterimol/B3: 5.89043
  Sterimol/B4: 5.90587  Sterimol/L: 15.8615 
 
 Surface and Volume Properties
  Accessible surface: 600.338  Positive charged surface: 367.66  Negative charged surface: 232.678  Volume: 337.375
  Hydrophobic surface: 393.922  Hydrophilic surface: 206.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.