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ASINEX-ZINC04161190

 MMsINC code: MMs00312427
Type: Neutral
Formula: C22H30N6O2
SMILES:   O=C(NC1CCCC1)CN(C(=O)Cn1nc(nn1)-c1ccc(cc1)C)C1CCCC1
InChI:   InChI=1/C22H30N6O2/c1-16-10-12-17(13-11-16)22-24-26-28(25-22)15-21(30)27(19-8-4-5-9-19)14-20(29)23-18-6-2-3-7-18/h10-13,18-19H,2-9,14-15H2,1H3,(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -4.54004  SlogP: 2.74492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575722  Sterimol/B1: 3.06967  Sterimol/B2: 4.30915  Sterimol/B3: 4.44063
  Sterimol/B4: 8.46657  Sterimol/L: 18.9382 
 
 Surface and Volume Properties
  Accessible surface: 732.843  Positive charged surface: 485.115  Negative charged surface: 247.728  Volume: 404.375
  Hydrophobic surface: 611.924  Hydrophilic surface: 120.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.