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MMsINC code: MMs01306038

Type: Ionized
Formula: C₂₀H₂₄FN₂O₂+

SMILES:

Fc1ccccc1C(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C

InChI:

InChI=1/C20H23FN2O2/c1-15(22-20(24)17-9-5-6-10-18(17)21)19(16-7-3-2-4-8-16)23-11-13-25-14-12-23/h2-10,15,19H,11-14H2,1H3,(H,22,24)/p+1/t15-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5468 kcal/mol

Physical Properties
Molecular Weight: 343.422 g/mol	logS: -4.08608	SlogP: 1.6959	Reactive groups: 0

Topological Properties
Globularity: 0.131486	Sterimol/B1: 2.2754	Sterimol/B2: 2.72383	Sterimol/B3: 5.111
Sterimol/B4: 8.86639	Sterimol/L: 15.7853

Surface and Volume Properties
Accessible surface: 583.28	Positive charged surface: 386.476	Negative charged surface: 196.805	Volume: 343.75
Hydrophobic surface: 510.122	Hydrophilic surface: 73.158

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

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:

MMs01306037
ENAMINE-ZINC03206175