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ASINEX-ZINC01378321

 MMsINC code: MMs00251591
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1ccccc1NC(=O)N(CC1=Cc2c(NC1=O)c(C)c(cc2)C)CCO
InChI:   InChI=1/C22H25N3O4/c1-14-8-9-16-12-17(21(27)24-20(16)15(14)2)13-25(10-11-26)22(28)23-18-6-4-5-7-19(18)29-3/h4-9,12,26H,10-11,13H2,1-3H3,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5167 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: 0.138855  Sterimol/B1: 2.90262  Sterimol/B2: 4.92575  Sterimol/B3: 4.96385
  Sterimol/B4: 8.08149  Sterimol/L: 16.3692 
 
 Surface and Volume Properties
  Accessible surface: 676.156  Positive charged surface: 471.307  Negative charged surface: 204.85  Volume: 381.75
  Hydrophobic surface: 563.491  Hydrophilic surface: 112.665
 
 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.