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MMsINC code: MMs01193321

Type: Neutral
Formula: C₂₁H₂₂FN₃O₄

SMILES:

Fc1ccccc1CC(=O)NCCc1nc2cc(ccc2n1CCOC)C(O)=O

InChI:

InChI=1/C21H22FN3O4/c1-29-11-10-25-18-7-6-15(21(27)28)12-17(18)24-19(25)8-9-23-20(26)13-14-4-2-3-5-16(14)22/h2-7,12H,8-11,13H2,1H3,(H,23,26)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7285 kcal/mol

Physical Properties
Molecular Weight: 399.422 g/mol	logS: -3.9744	SlogP: 2.68774	Reactive groups: 0

Topological Properties
Globularity: 0.0748378	Sterimol/B1: 2.48818	Sterimol/B2: 3.43521	Sterimol/B3: 4.6477
Sterimol/B4: 9.28956	Sterimol/L: 19.7821

Surface and Volume Properties
Accessible surface: 686.213	Positive charged surface: 449.055	Negative charged surface: 237.158	Volume: 370.75
Hydrophobic surface: 514.564	Hydrophilic surface: 171.649

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01193322
COMGENEX-ZINC06722669