MMsINC Database Search


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MMsINC code: MMs00761013

Type: Ionized
Formula: C₂₀H₂₄F₃N₂O₂+

SMILES:

FC(F)(F)c1cc(N2CC[NH+](CC2)Cc2cccc(OCC)c2O)ccc1

InChI:

InChI=1/C20H23F3N2O2/c1-2-27-18-8-3-5-15(19(18)26)14-24-9-11-25(12-10-24)17-7-4-6-16(13-17)20(21,22)23/h3-8,13,26H,2,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0534 kcal/mol

Physical Properties
Molecular Weight: 381.418 g/mol	logS: -4.17472	SlogP: 3.2927	Reactive groups: 0

Topological Properties
Globularity: 0.108835	Sterimol/B1: 2.0287	Sterimol/B2: 4.13433	Sterimol/B3: 4.88636
Sterimol/B4: 8.55704	Sterimol/L: 17.0849

Surface and Volume Properties
Accessible surface: 644.794	Positive charged surface: 408.315	Negative charged surface: 236.48	Volume: 354.5
Hydrophobic surface: 475.589	Hydrophilic surface: 169.205

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:

MMs00761012
CHEMBRIDGE-ZINC04058460