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MMsINC code: MMs00332299

Type: Neutral
Formula: C₂₁H₂₃F₂N₃O₂

SMILES:

Fc1ccccc1CNC(=O)CN1CCC(NC(=O)c2cc(F)ccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4683 kcal/mol

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

Topological Properties
Globularity: 0.0342575	Sterimol/B1: 2.43034	Sterimol/B2: 3.33485	Sterimol/B3: 4.17504
Sterimol/B4: 5.87124	Sterimol/L: 22.5233

Surface and Volume Properties
Accessible surface: 671.049	Positive charged surface: 412.294	Negative charged surface: 258.755	Volume: 359.75
Hydrophobic surface: 588.751	Hydrophilic surface: 82.298

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

MMs00332300
ASINEX-ZINC04388653