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ASINEX-ZINC04537058

 MMsINC code: MMs00349810
Type: Tautomer
Formula: C22H24N2O5
SMILES:   O(CCC)c1cc(ccc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C22H24N2O5/c1-3-12-29-17-6-4-5-16(14-17)20(25)18-19(15-7-9-23-10-8-15)24(11-13-28-2)22(27)21(18)26/h4-10,14,18-19H,3,11-13H2,1-2H3/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.2248  SlogP: 2.5638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997853  Sterimol/B1: 4.29274  Sterimol/B2: 4.57323  Sterimol/B3: 5.53021
  Sterimol/B4: 5.98606  Sterimol/L: 18.5396 
 
 Surface and Volume Properties
  Accessible surface: 652.123  Positive charged surface: 469.997  Negative charged surface: 182.126  Volume: 377.375
  Hydrophobic surface: 507.135  Hydrophilic surface: 144.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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:


MMs00349807
ASINEX-ZINC04537058