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ASINEX-ZINC01371390

 MMsINC code: MMs00250335
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1ccc(NC(=O)N(CC2=Cc3c(NC2=O)c(cc(c3)C)C)CCO)cc1
InChI:   InChI=1/C22H25N3O4/c1-14-10-15(2)20-16(11-14)12-17(21(27)24-20)13-25(8-9-26)22(28)23-18-4-6-19(29-3)7-5-18/h4-7,10-12,26H,8-9,13H2,1-3H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.43867  SlogP: 3.17394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790558  Sterimol/B1: 2.01427  Sterimol/B2: 3.49111  Sterimol/B3: 4.84774
  Sterimol/B4: 10.7967  Sterimol/L: 17.4439 
 
 Surface and Volume Properties
  Accessible surface: 682.8  Positive charged surface: 479.578  Negative charged surface: 203.222  Volume: 381.75
  Hydrophobic surface: 561.901  Hydrophilic surface: 120.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.