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CHEMDIV-ZINC04597382

 MMsINC code: MMs00938728
Type: Neutral
Formula: C21H18N4O3
SMILES:   O1CCOc2c1cc(Nc1n3c(nc1-c1ccc(OC)cc1)C=NC=C3)cc2
InChI:   InChI=1/C21H18N4O3/c1-26-16-5-2-14(3-6-16)20-21(25-9-8-22-13-19(25)24-20)23-15-4-7-17-18(12-15)28-11-10-27-17/h2-9,12-13,23H,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.4 g/mol  logS: -4.63071  SlogP: 3.9342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658433  Sterimol/B1: 2.28512  Sterimol/B2: 3.6151  Sterimol/B3: 3.89603
  Sterimol/B4: 11.7229  Sterimol/L: 15.1807 
 
 Surface and Volume Properties
  Accessible surface: 622.6  Positive charged surface: 457.669  Negative charged surface: 164.931  Volume: 347.25
  Hydrophobic surface: 520.749  Hydrophilic surface: 101.851
 
 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.