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MMsINC code: MMs00415457

Type: Neutral
Formula: C₂₂H₂₅FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)C1CCN(CC1)CC(=O)Nc1ccccc1OCC

InChI:

InChI=1/C22H25FN2O3/c1-2-28-20-6-4-3-5-19(20)24-21(26)15-25-13-11-17(12-14-25)22(27)16-7-9-18(23)10-8-16/h3-10,17H,2,11-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.52 kcal/mol

Physical Properties
Molecular Weight: 384.451 g/mol	logS: -4.56554	SlogP: 3.7578	Reactive groups: 0

Topological Properties
Globularity: 0.0788896	Sterimol/B1: 2.01963	Sterimol/B2: 3.94837	Sterimol/B3: 5.35091
Sterimol/B4: 8.45277	Sterimol/L: 19.7339

Surface and Volume Properties
Accessible surface: 676.917	Positive charged surface: 441.196	Negative charged surface: 235.721	Volume: 369.75
Hydrophobic surface: 591.078	Hydrophilic surface: 85.839

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00415458
ASINEX-ZINC04966678