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MMsINC code: MMs01430521

Type: Neutral
Formula: C₂₀H₂₃F₂N₃O₂

SMILES:

Fc1cc(F)ccc1C(=O)Nc1ccc(cc1)C(=O)NCCN(CC)CC

InChI:

InChI=1/C20H23F2N3O2/c1-3-25(4-2)12-11-23-19(26)14-5-8-16(9-6-14)24-20(27)17-10-7-15(21)13-18(17)22/h5-10,13H,3-4,11-12H2,1-2H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2686 kcal/mol

Physical Properties
Molecular Weight: 375.419 g/mol	logS: -4.64327	SlogP: 3.2887	Reactive groups: 0

Topological Properties
Globularity: 0.0266254	Sterimol/B1: 2.57553	Sterimol/B2: 2.94112	Sterimol/B3: 4.67358
Sterimol/B4: 5.55556	Sterimol/L: 21.8706

Surface and Volume Properties
Accessible surface: 662.622	Positive charged surface: 400.868	Negative charged surface: 261.755	Volume: 353.25
Hydrophobic surface: 539.646	Hydrophilic surface: 122.976

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

MMs01430522
ENAMINE-ZINC03418628