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IBS-ZINC02134223

 MMsINC code: MMs01793600
Type: Neutral
Formula: C20H19N3O4
SMILES:   O1CCOc2c1cc(NC(OC1CCN3C1=Nc1c(C3)cccc1)=O)cc2
InChI:   InChI=1/C20H19N3O4/c24-20(21-14-5-6-16-18(11-14)26-10-9-25-16)27-17-7-8-23-12-13-3-1-2-4-15(13)22-19(17)23/h1-6,11,17H,7-10,12H2,(H,21,24)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=80.4025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -4.37161  SlogP: 3.5908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639138  Sterimol/B1: 2.53778  Sterimol/B2: 2.82631  Sterimol/B3: 4.64603
  Sterimol/B4: 8.95946  Sterimol/L: 16.7616 
 
 Surface and Volume Properties
  Accessible surface: 624.383  Positive charged surface: 445.801  Negative charged surface: 178.583  Volume: 336.125
  Hydrophobic surface: 524.055  Hydrophilic surface: 100.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.