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ASINEX-ZINC04575385

 MMsINC code: MMs00353208
Type: Neutral
Formula: C23H28N4O4
SMILES:   O1CCCC1CNC(=O)\C(=C\c1c2c(n(c1)CC(=O)NCCCOC)cccc2)\C#N
InChI:   InChI=1/C23H28N4O4/c1-30-10-5-9-25-22(28)16-27-15-18(20-7-2-3-8-21(20)27)12-17(13-24)23(29)26-14-19-6-4-11-31-19/h2-3,7-8,12,15,19H,4-6,9-11,14,16H2,1H3,(H,25,28)(H,26,29)/b17-12+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -3.8197  SlogP: 2.26258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292473  Sterimol/B1: 2.23831  Sterimol/B2: 2.59101  Sterimol/B3: 4.55719
  Sterimol/B4: 12.2469  Sterimol/L: 21.5799 
 
 Surface and Volume Properties
  Accessible surface: 778.536  Positive charged surface: 553.082  Negative charged surface: 220.292  Volume: 417.75
  Hydrophobic surface: 615.582  Hydrophilic surface: 162.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.