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ASINEX-ZINC04043402

 MMsINC code: MMs00298085
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(CCOC(=O)C=1C(NC(=O)NC=1C)c1ccc(N(C)C)cc1)c1ccccc1
InChI:   InChI=1/C22H25N3O4/c1-15-19(21(26)29-14-13-28-18-7-5-4-6-8-18)20(24-22(27)23-15)16-9-11-17(12-10-16)25(2)3/h4-12,20H,13-14H2,1-3H3,(H2,23,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -4.28969  SlogP: 3.0982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188121  Sterimol/B1: 2.48327  Sterimol/B2: 3.77459  Sterimol/B3: 4.69722
  Sterimol/B4: 10.908  Sterimol/L: 14.4297 
 
 Surface and Volume Properties
  Accessible surface: 676.177  Positive charged surface: 458.481  Negative charged surface: 217.696  Volume: 383.75
  Hydrophobic surface: 553.684  Hydrophilic surface: 122.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.