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IBS-ZINC02221495

 MMsINC code: MMs01807259
Type: Neutral
Formula: C21H20ClN3O4
SMILES:   Clc1cc(-c2[nH]nc3c2C(N(CCO)C3=O)c2cc(OC)ccc2)c(O)cc1C
InChI:   InChI=1/C21H20ClN3O4/c1-11-8-16(27)14(10-15(11)22)18-17-19(24-23-18)21(28)25(6-7-26)20(17)12-4-3-5-13(9-12)29-2/h3-5,8-10,20,26-27H,6-7H2,1-2H3,(H,23,24)/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.861 g/mol  logS: -4.68011  SlogP: 3.38572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232783  Sterimol/B1: 3.79054  Sterimol/B2: 4.32636  Sterimol/B3: 5.16933
  Sterimol/B4: 7.66399  Sterimol/L: 14.6159 
 
 Surface and Volume Properties
  Accessible surface: 633.095  Positive charged surface: 396.512  Negative charged surface: 236.583  Volume: 369.625
  Hydrophobic surface: 447.563  Hydrophilic surface: 185.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.