MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01725914

Type: Ionized
Formula: C₂₀H₂₂FN₂O+

SMILES:

Fc1ccc(cc1)C1(OCc2c1ccc(c2)C#N)CCC[NH+](C)C

InChI:

InChI=1/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5572 kcal/mol

Physical Properties
Molecular Weight: 325.407 g/mol	logS: -4.31433	SlogP: 2.97378	Reactive groups: 0

Topological Properties
Globularity: 0.161978	Sterimol/B1: 3.9623	Sterimol/B2: 4.39821	Sterimol/B3: 5.06699
Sterimol/B4: 6.75487	Sterimol/L: 16.5505

Surface and Volume Properties
Accessible surface: 593.759	Positive charged surface: 410.096	Negative charged surface: 183.663	Volume: 330.25
Hydrophobic surface: 443.019	Hydrophilic surface: 150.74

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01725913
FDA-ZINC03800706