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ASINEX-ZINC04908314

 MMsINC code: MMs00402451
Type: Neutral
Formula: C20H26N4O5
SMILES:   O(C)c1cc2ncc(NC(=O)N3CCN(CC3)C(OC(C)(C)C)=O)c(O)c2cc1
InChI:   InChI=1/C20H26N4O5/c1-20(2,3)29-19(27)24-9-7-23(8-10-24)18(26)22-16-12-21-15-11-13(28-4)5-6-14(15)17(16)25/h5-6,11-12H,7-10H2,1-4H3,(H,21,25)(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.451 g/mol  logS: -2.87304  SlogP: 3.0336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205126  Sterimol/B1: 2.30003  Sterimol/B2: 4.01681  Sterimol/B3: 4.84945
  Sterimol/B4: 5.03668  Sterimol/L: 22.2835 
 
 Surface and Volume Properties
  Accessible surface: 683.731  Positive charged surface: 516.557  Negative charged surface: 161.595  Volume: 377.125
  Hydrophobic surface: 515.855  Hydrophilic surface: 167.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.