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MMsINC code: MMs01296978

Type: Ionized
Formula: C₂₀H₂₄FN₂O₂+

SMILES:

Fc1ccc(cc1)C([NH+]1CCOCC1)CNC(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H23FN2O2/c1-15-2-4-17(5-3-15)20(24)22-14-19(23-10-12-25-13-11-23)16-6-8-18(21)9-7-16/h2-9,19H,10-14H2,1H3,(H,22,24)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5206 kcal/mol

Physical Properties
Molecular Weight: 343.422 g/mol	logS: -4.23279	SlogP: 1.61582	Reactive groups: 0

Topological Properties
Globularity: 0.0900092	Sterimol/B1: 3.49013	Sterimol/B2: 3.49177	Sterimol/B3: 3.81558
Sterimol/B4: 6.0964	Sterimol/L: 17.6858

Surface and Volume Properties
Accessible surface: 604.62	Positive charged surface: 409.237	Negative charged surface: 195.383	Volume: 343.875
Hydrophobic surface: 559.315	Hydrophilic surface: 45.305

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01296977
ENAMINE-ZINC03179259