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ASINEX-ZINC00903327

 MMsINC code: MMs00213649
Type: Neutral
Formula: C22H24N4O2
SMILES:   O=C(N1CCCC1)Cc1nc2c(n1CC(=O)Nc1cc(ccc1)C)cccc2
InChI:   InChI=1/C22H24N4O2/c1-16-7-6-8-17(13-16)23-21(27)15-26-19-10-3-2-9-18(19)24-20(26)14-22(28)25-11-4-5-12-25/h2-3,6-10,13H,4-5,11-12,14-15H2,1H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.46 g/mol  logS: -4.65475  SlogP: 3.41469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129454  Sterimol/B1: 2.67296  Sterimol/B2: 3.26766  Sterimol/B3: 4.5859
  Sterimol/B4: 9.56364  Sterimol/L: 15.9673 
 
 Surface and Volume Properties
  Accessible surface: 661.277  Positive charged surface: 447.415  Negative charged surface: 213.862  Volume: 372
  Hydrophobic surface: 595.598  Hydrophilic surface: 65.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.