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MMsINC code: MMs00220662

Type: Ionized
Formula: C₂₁H₁₈FN₂O₃-

SMILES:

Fc1ccc(cc1)-c1n(c(cc1)CCC(=O)[O-])-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H19FN2O3/c1-14(25)23-17-6-8-18(9-7-17)24-19(11-13-21(26)27)10-12-20(24)15-2-4-16(22)5-3-15/h2-10,12H,11,13H2,1H3,(H,23,25)(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7598 kcal/mol

Physical Properties
Molecular Weight: 365.384 g/mol	logS: -4.77174	SlogP: 2.92427	Reactive groups: 0

Topological Properties
Globularity: 0.120555	Sterimol/B1: 3.54708	Sterimol/B2: 3.72184	Sterimol/B3: 7.41643
Sterimol/B4: 7.45365	Sterimol/L: 14.604

Surface and Volume Properties
Accessible surface: 620.29	Positive charged surface: 329.424	Negative charged surface: 290.866	Volume: 343.25
Hydrophobic surface: 463.956	Hydrophilic surface: 156.334

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs00220661
ASINEX-ZINC00920207