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ASINEX-ZINC03042307

 MMsINC code: MMs00284089
Type: Neutral
Formula: C24H31ClN2O3
SMILES:   Clc1cc(ccc1OC)\C=N\NC(=O)COc1ccc(cc1)C(CC(C)(C)C)(C)C
InChI:   InChI=1/C24H31ClN2O3/c1-23(2,3)16-24(4,5)18-8-10-19(11-9-18)30-15-22(28)27-26-14-17-7-12-21(29-6)20(25)13-17/h7-14H,15-16H2,1-6H3,(H,27,28)/b26-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=249.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.976 g/mol  logS: -8.4801  SlogP: 5.5915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157562  Sterimol/B1: 1.969  Sterimol/B2: 3.82859  Sterimol/B3: 5.41077
  Sterimol/B4: 5.87417  Sterimol/L: 25.1076 
 
 Surface and Volume Properties
  Accessible surface: 752.327  Positive charged surface: 469.032  Negative charged surface: 283.296  Volume: 421.875
  Hydrophobic surface: 580.314  Hydrophilic surface: 172.013
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.