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ASINEX-ZINC04103173

 MMsINC code: MMs00303668
Type: Neutral
Formula: C23H24N4O4
SMILES:   O1c2cc(ccc2OC1)-c1n(C)c(nc1)NC(=O)CCC(=O)NCCc1ccccc1
InChI:   InChI=1/C23H24N4O4/c1-27-18(17-7-8-19-20(13-17)31-15-30-19)14-25-23(27)26-22(29)10-9-21(28)24-12-11-16-5-3-2-4-6-16/h2-8,13-14H,9-12,15H2,1H3,(H,24,28)(H,25,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.469 g/mol  logS: -4.803  SlogP: 3.25257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137303  Sterimol/B1: 2.04449  Sterimol/B2: 3.19155  Sterimol/B3: 4.16541
  Sterimol/B4: 5.98658  Sterimol/L: 25.8697 
 
 Surface and Volume Properties
  Accessible surface: 739.055  Positive charged surface: 509.236  Negative charged surface: 229.82  Volume: 400.25
  Hydrophobic surface: 567.615  Hydrophilic surface: 171.44
 
 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.