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ASINEX-ZINC00784571

 MMsINC code: MMs00163141
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccc(N2OC3C(C2c2ccc(N(C)C)cc2)C(=O)N(C(C)C)C3=O)cc1
InChI:   InChI=1/C22H24ClN3O3/c1-13(2)25-21(27)18-19(14-5-9-16(10-6-14)24(3)4)26(29-20(18)22(25)28)17-11-7-15(23)8-12-17/h5-13,18-20H,1-4H3/t18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -4.92198  SlogP: 3.7564  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112988  Sterimol/B1: 2.38586  Sterimol/B2: 4.40046  Sterimol/B3: 5.6285
  Sterimol/B4: 9.09476  Sterimol/L: 16.0065 
 
 Surface and Volume Properties
  Accessible surface: 660.205  Positive charged surface: 408.312  Negative charged surface: 251.892  Volume: 386.625
  Hydrophobic surface: 555.131  Hydrophilic surface: 105.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.