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CHEMDIV-ZINC04952012

 MMsINC code: MMs00972424
Type: Neutral
Formula: C18H20FN5O3
SMILES:   Fc1ccccc1Cn1c2c(nc1CN1CCOCC1)N(C)C(=O)NC2=O
InChI:   InChI=1/C18H20FN5O3/c1-22-16-15(17(25)21-18(22)26)24(10-12-4-2-3-5-13(12)19)14(20-16)11-23-6-8-27-9-7-23/h2-5H,6-11H2,1H3,(H,21,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.388 g/mol  logS: -2.85195  SlogP: 1.7351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181066  Sterimol/B1: 2.29153  Sterimol/B2: 3.29476  Sterimol/B3: 4.73352
  Sterimol/B4: 8.18806  Sterimol/L: 14.0757 
 
 Surface and Volume Properties
  Accessible surface: 540.689  Positive charged surface: 401.836  Negative charged surface: 138.854  Volume: 331.625
  Hydrophobic surface: 392.548  Hydrophilic surface: 148.141
 
 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


MMs00972425
CHEMDIV-ZINC04952012