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ASINEX-ZINC00814122

 MMsINC code: MMs00177409
Type: Neutral
Formula: C21H22ClN3O5
SMILES:   Clc1cc(cc(OCC)c1O)C1NC(=O)NC(C)=C1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C21H22ClN3O5/c1-4-30-16-10-12(9-13(22)19(16)26)18-17(11(2)23-21(28)25-18)20(27)24-14-7-5-6-8-15(14)29-3/h5-10,18,26H,4H2,1-3H3,(H,24,27)(H2,23,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.876 g/mol  logS: -4.90613  SlogP: 3.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380509  Sterimol/B1: 2.50418  Sterimol/B2: 2.5798  Sterimol/B3: 7.95836
  Sterimol/B4: 9.6872  Sterimol/L: 13.7072 
 
 Surface and Volume Properties
  Accessible surface: 661.176  Positive charged surface: 399.625  Negative charged surface: 261.551  Volume: 383.875
  Hydrophobic surface: 477.772  Hydrophilic surface: 183.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.