MMsINC Database Search


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MMsINC code: MMs02474798

Type: Neutral
Formula: C₂₀H₂₁F₃N₂

SMILES:

FC(F)(F)C1N(C2N(CCC2)c2c1cc(cc2)C)c1ccc(cc1)C

InChI:

InChI=1/C20H21F3N2/c1-13-5-8-15(9-6-13)25-18-4-3-11-24(18)17-10-7-14(2)12-16(17)19(25)20(21,22)23/h5-10,12,18-19H,3-4,11H2,1-2H3/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=203.825 kcal/mol

Physical Properties
Molecular Weight: 346.396 g/mol	logS: -5.62038	SlogP: 5.86874	Reactive groups: 0

Topological Properties
Globularity: 0.0719202	Sterimol/B1: 3.08402	Sterimol/B2: 3.60981	Sterimol/B3: 4.05498
Sterimol/B4: 7.04414	Sterimol/L: 15.3952

Surface and Volume Properties
Accessible surface: 543.187	Positive charged surface: 330.488	Negative charged surface: 212.698	Volume: 316.625
Hydrophobic surface: 471.278	Hydrophilic surface: 71.909

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

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

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Ions/Tautomers related molecules: no related molecules available.