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ASINEX-ZINC00809762

 MMsINC code: MMs00174699
Type: Neutral
Formula: C21H16ClN3O3
SMILES:   Clc1ccc(nc1)NC(=O)C1=CC2=C(N(C1=O)c1ccccc1)CCCC2=O
InChI:   InChI=1/C21H16ClN3O3/c22-13-9-10-19(23-12-13)24-20(27)16-11-15-17(7-4-8-18(15)26)25(21(16)28)14-5-2-1-3-6-14/h1-3,5-6,9-12H,4,7-8H2,(H,23,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.83 g/mol  logS: -4.95583  SlogP: 3.6538  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0462154  Sterimol/B1: 2.40943  Sterimol/B2: 3.60808  Sterimol/B3: 3.64557
  Sterimol/B4: 10.0116  Sterimol/L: 17.4757 
 
 Surface and Volume Properties
  Accessible surface: 615.066  Positive charged surface: 335.516  Negative charged surface: 279.551  Volume: 346.875
  Hydrophobic surface: 490.81  Hydrophilic surface: 124.256
 
 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.