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ASINEX-ZINC00870968

 MMsINC code: MMs00201699
Type: Tautomer
Formula: C23H17ClN2O4
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccc(O)cc1
InChI:   InChI=1/C23H17ClN2O4/c24-17-7-3-16(4-8-17)21(28)19-20(15-5-9-18(27)10-6-15)26(23(30)22(19)29)13-14-2-1-11-25-12-14/h1-12,19-20,27H,13H2/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.852 g/mol  logS: -4.64304  SlogP: 3.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122344  Sterimol/B1: 2.87051  Sterimol/B2: 4.01629  Sterimol/B3: 4.9248
  Sterimol/B4: 7.41976  Sterimol/L: 17.2393 
 
 Surface and Volume Properties
  Accessible surface: 620.531  Positive charged surface: 315.527  Negative charged surface: 305.004  Volume: 370.875
  Hydrophobic surface: 456.112  Hydrophilic surface: 164.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00201698
ASINEX-ZINC00870968