MMsINC Database Search


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MMsINC code: MMs01987498

Type: Neutral
Formula: C₂₀H₂₀F₃N₃

SMILES:

FC(F)(F)c1nc(NCCCc2ccccc2)c2c(n1)c(cc(c2)C)C

InChI:

InChI=1/C20H20F3N3/c1-13-11-14(2)17-16(12-13)18(26-19(25-17)20(21,22)23)24-10-6-9-15-7-4-3-5-8-15/h3-5,7-8,11-12H,6,9-10H2,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2571 kcal/mol

Physical Properties
Molecular Weight: 359.395 g/mol	logS: -5.79604	SlogP: 5.62161	Reactive groups: 0

Topological Properties
Globularity: 0.0385487	Sterimol/B1: 1.969	Sterimol/B2: 3.61666	Sterimol/B3: 3.619
Sterimol/B4: 9.94254	Sterimol/L: 18.0392

Surface and Volume Properties
Accessible surface: 636.496	Positive charged surface: 344.4	Negative charged surface: 286.786	Volume: 338
Hydrophobic surface: 488.22	Hydrophilic surface: 148.276

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.