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ASINEX-ZINC00920210

 MMsINC code: MMs00220666
Type: Ionized
Formula: C22H21N2O4-
SMILES:   O(C)c1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C22H22N2O4/c1-15(25)23-17-5-7-18(8-6-17)24-19(10-14-22(26)27)9-13-21(24)16-3-11-20(28-2)12-4-16/h3-9,11-13H,10,14H2,1-2H3,(H,23,25)(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.1748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.42 g/mol  logS: -4.52714  SlogP: 2.79377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106356  Sterimol/B1: 2.15766  Sterimol/B2: 3.37964  Sterimol/B3: 3.77875
  Sterimol/B4: 12.5301  Sterimol/L: 16.6161 
 
 Surface and Volume Properties
  Accessible surface: 653.306  Positive charged surface: 400.523  Negative charged surface: 252.783  Volume: 367.875
  Hydrophobic surface: 488.202  Hydrophilic surface: 165.104
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00220665
ASINEX-ZINC00920210