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ASINEX-ZINC00726459

 MMsINC code: MMs00154187
Type: Neutral
Formula: C23H20N4O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1)\C=N\NC(=O)c1n2c(nc1C)C=CC=C2
InChI:   InChI=1/C23H20N4O2/c1-17-22(27-14-6-5-9-21(27)25-17)23(28)26-24-15-18-10-12-20(13-11-18)29-16-19-7-3-2-4-8-19/h2-15H,16H2,1H3,(H,26,28)/b24-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.439 g/mol  logS: -5.05358  SlogP: 4.29832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032128  Sterimol/B1: 2.1369  Sterimol/B2: 3.19892  Sterimol/B3: 5.0352
  Sterimol/B4: 8.27266  Sterimol/L: 23.0233 
 
 Surface and Volume Properties
  Accessible surface: 713.064  Positive charged surface: 402.29  Negative charged surface: 310.774  Volume: 376.375
  Hydrophobic surface: 615.006  Hydrophilic surface: 98.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00154188
ASINEX-ZINC00726459