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MAYBRIDGE-ZINC01024789

 MMsINC code: MMs02148191
Type: Neutral
Formula: C22H21ClN2O3
SMILES:   Clc1ccccc1-c1noc(C)c1C(=O)N1CCOC(C1C)c1ccccc1
InChI:   InChI=1/C22H21ClN2O3/c1-14-21(16-8-4-3-5-9-16)27-13-12-25(14)22(26)19-15(2)28-24-20(19)17-10-6-7-11-18(17)23/h3-11,14,21H,12-13H2,1-2H3/t14-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.874 g/mol  logS: -5.90082  SlogP: 5.00112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175737  Sterimol/B1: 2.05026  Sterimol/B2: 3.27794  Sterimol/B3: 5.39908
  Sterimol/B4: 10.3451  Sterimol/L: 15.1502 
 
 Surface and Volume Properties
  Accessible surface: 606.299  Positive charged surface: 324.369  Negative charged surface: 281.93  Volume: 368.875
  Hydrophobic surface: 552.269  Hydrophilic surface: 54.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.