MMsINC Database Search


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MMsINC code: MMs00816892

Type: Tautomer
Formula: C₂₀H₂₂F₃N

SMILES:

FC(F)(F)c1ccccc1CN1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C20H22F3N/c21-20(22,23)19-9-5-4-8-18(19)15-24-12-10-17(11-13-24)14-16-6-2-1-3-7-16/h1-9,17H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7236 kcal/mol

Physical Properties
Molecular Weight: 333.397 g/mol	logS: -5.08441	SlogP: 5.73797	Reactive groups: 0

Topological Properties
Globularity: 0.106524	Sterimol/B1: 2.99508	Sterimol/B2: 3.68551	Sterimol/B3: 3.96033
Sterimol/B4: 6.69137	Sterimol/L: 14.8457

Surface and Volume Properties
Accessible surface: 558.411	Positive charged surface: 321.193	Negative charged surface: 237.219	Volume: 319.75
Hydrophobic surface: 475.751	Hydrophilic surface: 82.66

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

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

search links for this molecule:

Parent related molecule:

MMs00816891
CHEMBRIDGE-ZINC04978067