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MMsINC code: MMs00403343

Type: Neutral
Formula: C₂₁H₂₃F₂N₃O₂

SMILES:

Fc1ccc(cc1)C(=O)NC1CCN(CC1)CC(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C21H23F2N3O2/c22-17-5-1-15(2-6-17)13-24-20(27)14-26-11-9-19(10-12-26)25-21(28)16-3-7-18(23)8-4-16/h1-8,19H,9-14H2,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5595 kcal/mol

Physical Properties
Molecular Weight: 387.43 g/mol	logS: -4.51171	SlogP: 2.7418	Reactive groups: 0

Topological Properties
Globularity: 0.0356351	Sterimol/B1: 2.43533	Sterimol/B2: 3.80892	Sterimol/B3: 4.29714
Sterimol/B4: 4.88727	Sterimol/L: 23.0547

Surface and Volume Properties
Accessible surface: 678.655	Positive charged surface: 417.042	Negative charged surface: 261.613	Volume: 362.125
Hydrophobic surface: 595.481	Hydrophilic surface: 83.174

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00403344
ASINEX-ZINC04910113