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CHEMDIV-ZINC06737633

 MMsINC code: MMs01005878
Type: Neutral
Formula: C23H20N4O3
SMILES:   O1c2cc(ccc2OC1)CNC(=O)CCc1nc2cccnc2n1-c1ccccc1
InChI:   InChI=1/C23H20N4O3/c28-22(25-14-16-8-9-19-20(13-16)30-15-29-19)11-10-21-26-18-7-4-12-24-23(18)27(21)17-5-2-1-3-6-17/h1-9,12-13H,10-11,14-15H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.438 g/mol  logS: -5.14571  SlogP: 3.66457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717159  Sterimol/B1: 2.54114  Sterimol/B2: 4.23028  Sterimol/B3: 4.39279
  Sterimol/B4: 9.51033  Sterimol/L: 19.0566 
 
 Surface and Volume Properties
  Accessible surface: 692.78  Positive charged surface: 447.859  Negative charged surface: 244.922  Volume: 377.875
  Hydrophobic surface: 556.811  Hydrophilic surface: 135.969
 
 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.