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ASINEX-ZINC04848284

 MMsINC code: MMs00378671
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(CCNC(=O)CN(C(=O)CCC(=O)Nc1ncccc1)c1ccccc1C)C
InChI:   InChI=1/C21H26N4O4/c1-16-7-3-4-8-17(16)25(15-20(27)23-13-14-29-2)21(28)11-10-19(26)24-18-9-5-6-12-22-18/h3-9,12H,10-11,13-15H2,1-2H3,(H,23,27)(H,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -2.77005  SlogP: 1.90452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057867  Sterimol/B1: 2.00714  Sterimol/B2: 4.02719  Sterimol/B3: 6.75786
  Sterimol/B4: 7.62475  Sterimol/L: 21.6065 
 
 Surface and Volume Properties
  Accessible surface: 722.605  Positive charged surface: 525.137  Negative charged surface: 197.468  Volume: 388.75
  Hydrophobic surface: 600.567  Hydrophilic surface: 122.038
 
 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.