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MMsINC code: MMs03450599

Type: Neutral
Formula: C₂₁H₂₂FN₃O₃

SMILES:

Fc1cc2c(nc3N(C=C(C(O)=O)C(=O)c3c2)C)cc1N1CCCCCCC1

InChI:

InChI=1/C21H22FN3O3/c1-24-12-15(21(27)28)19(26)14-9-13-10-16(22)18(11-17(13)23-20(14)24)25-7-5-3-2-4-6-8-25/h9-12H,2-8H2,1H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.825 kcal/mol

Physical Properties
Molecular Weight: 383.423 g/mol	logS: -4.63737	SlogP: 3.7454	Reactive groups: 1

Topological Properties
Globularity: 0.0468775	Sterimol/B1: 2.08894	Sterimol/B2: 3.94385	Sterimol/B3: 3.9628
Sterimol/B4: 7.69742	Sterimol/L: 18.186

Surface and Volume Properties
Accessible surface: 604.11	Positive charged surface: 410.272	Negative charged surface: 188.303	Volume: 351
Hydrophobic surface: 448.207	Hydrophilic surface: 155.903

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03450600
PUBCHEM-ZINC05932683