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ASINEX-ZINC04677789

 MMsINC code: MMs00359289
Type: Neutral
Formula: C22H21N5O2
SMILES:   O(CCC)c1ccc(cc1)-c1n[nH]c(c1)C(=O)N\N=C\c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H21N5O2/c1-2-11-29-17-9-7-15(8-10-17)20-12-21(26-25-20)22(28)27-24-14-16-13-23-19-6-4-3-5-18(16)19/h3-10,12-14,23H,2,11H2,1H3,(H,25,26)(H,27,28)/b24-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.443 g/mol  logS: -5.39155  SlogP: 4.1107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00223832  Sterimol/B1: 2.37603  Sterimol/B2: 2.37987  Sterimol/B3: 3.25042
  Sterimol/B4: 7.00771  Sterimol/L: 23.811 
 
 Surface and Volume Properties
  Accessible surface: 715.761  Positive charged surface: 420.27  Negative charged surface: 290.493  Volume: 376.125
  Hydrophobic surface: 495.236  Hydrophilic surface: 220.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.