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MMsINC code: MMs01566406

Type: Ionized
Formula: C₂₀H₂₃F₂N₂O₂+

SMILES:

FC(F)Oc1cc(ccc1)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H22F2N2O2/c21-20(22)26-18-8-4-7-16(13-18)19(25)23-17-9-11-24(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17,20H,9-12,14H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.1868 kcal/mol

Physical Properties
Molecular Weight: 361.412 g/mol	logS: -3.85904	SlogP: 2.9516	Reactive groups: 0

Topological Properties
Globularity: 0.0560007	Sterimol/B1: 2.32625	Sterimol/B2: 3.40962	Sterimol/B3: 4.79959
Sterimol/B4: 6.89771	Sterimol/L: 18.8357

Surface and Volume Properties
Accessible surface: 634.126	Positive charged surface: 394.957	Negative charged surface: 239.169	Volume: 346.25
Hydrophobic surface: 490.792	Hydrophilic surface: 143.334

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

search links for this molecule:

Parent related molecule:

MMs01566405
ENAMINE-ZINC04933051