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ASINEX-ZINC04534717

 MMsINC code: MMs00348745
Type: Neutral
Formula: C23H21ClN2O3
SMILES:   Clc1ccc(cc1)COc1ccc(cc1)/C(=N\NC(=O)c1ccc(OC)cc1)/C
InChI:   InChI=1/C23H21ClN2O3/c1-16(25-26-23(27)19-7-11-21(28-2)12-8-19)18-5-13-22(14-6-18)29-15-17-3-9-20(24)10-4-17/h3-14H,15H2,1-2H3,(H,26,27)/b25-16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.885 g/mol  logS: -6.44726  SlogP: 5.348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143388  Sterimol/B1: 2.13396  Sterimol/B2: 3.61705  Sterimol/B3: 3.61953
  Sterimol/B4: 6.53554  Sterimol/L: 25.7518 
 
 Surface and Volume Properties
  Accessible surface: 720.383  Positive charged surface: 387.27  Negative charged surface: 333.112  Volume: 392.25
  Hydrophobic surface: 643.761  Hydrophilic surface: 76.622
 
 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.