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ENAMINE-ZINC02640623

 MMsINC code: MMs01268828
Type: Neutral
Formula: C20H19FN4O3
SMILES:   Fc1ccc(cc1)-c1oc(cc1)-c1nc2N(CCCC)C(=O)NC(=O)c2n1C
InChI:   InChI=1/C20H19FN4O3/c1-3-4-11-25-18-16(19(26)23-20(25)27)24(2)17(22-18)15-10-9-14(28-15)12-5-7-13(21)8-6-12/h5-10H,3-4,11H2,1-2H3,(H,23,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.98789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.395 g/mol  logS: -6.78179  SlogP: 4.3153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209849  Sterimol/B1: 2.16606  Sterimol/B2: 2.37291  Sterimol/B3: 4.10579
  Sterimol/B4: 9.01175  Sterimol/L: 18.5286 
 
 Surface and Volume Properties
  Accessible surface: 646.397  Positive charged surface: 400.926  Negative charged surface: 245.471  Volume: 346.75
  Hydrophobic surface: 495.223  Hydrophilic surface: 151.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01268829
ENAMINE-ZINC02640623