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ASINEX-ZINC04848287

 MMsINC code: MMs00378674
Type: Neutral
Formula: C22H28N4O4
SMILES:   O(CCNC(=O)CN(C(=O)CCC(=O)Nc1ncccc1)c1ccc(cc1)CC)C
InChI:   InChI=1/C22H28N4O4/c1-3-17-7-9-18(10-8-17)26(16-21(28)24-14-15-30-2)22(29)12-11-20(27)25-19-6-4-5-13-23-19/h4-10,13H,3,11-12,14-16H2,1-2H3,(H,24,28)(H,23,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.49 g/mol  logS: -3.59872  SlogP: 2.15847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445013  Sterimol/B1: 2.51894  Sterimol/B2: 3.34049  Sterimol/B3: 4.22032
  Sterimol/B4: 11.0536  Sterimol/L: 21.6407 
 
 Surface and Volume Properties
  Accessible surface: 759.808  Positive charged surface: 567.956  Negative charged surface: 191.852  Volume: 407.25
  Hydrophobic surface: 607.113  Hydrophilic surface: 152.695
 
 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.