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CHEMDIV-ZINC02926447

 MMsINC code: MMs00892567
Type: Neutral
Formula: C21H24ClN3O3
SMILES:   Clc1cc(-n2c3c(nc2C)cc(cc3)C(=O)NCCCOCC)c(OC)cc1
InChI:   InChI=1/C21H24ClN3O3/c1-4-28-11-5-10-23-21(26)15-6-8-18-17(12-15)24-14(2)25(18)19-13-16(22)7-9-20(19)27-3/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.894 g/mol  logS: -5.11716  SlogP: 4.15232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054046  Sterimol/B1: 2.91855  Sterimol/B2: 5.40704  Sterimol/B3: 5.6499
  Sterimol/B4: 6.97963  Sterimol/L: 20.1824 
 
 Surface and Volume Properties
  Accessible surface: 722.223  Positive charged surface: 472.36  Negative charged surface: 249.863  Volume: 385.125
  Hydrophobic surface: 620.461  Hydrophilic surface: 101.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.