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IBS-ZINC04980881

 MMsINC code: MMs01909953
Type: Neutral
Formula: C22H20ClN3O2
SMILES:   Clc1nc2c(cc1C1N(N=C(C1)c1ccccc1)C(=O)C)cc(OCC)cc2
InChI:   InChI=1/C22H20ClN3O2/c1-3-28-17-9-10-19-16(11-17)12-18(22(23)24-19)21-13-20(25-26(21)14(2)27)15-7-5-4-6-8-15/h4-12,21H,3,13H2,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=102.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.874 g/mol  logS: -5.78076  SlogP: 5.08  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169933  Sterimol/B1: 2.64523  Sterimol/B2: 4.72121  Sterimol/B3: 5.78065
  Sterimol/B4: 7.90277  Sterimol/L: 17.8215 
 
 Surface and Volume Properties
  Accessible surface: 664.846  Positive charged surface: 367.115  Negative charged surface: 292.322  Volume: 369.625
  Hydrophobic surface: 564.289  Hydrophilic surface: 100.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.