MMsINC Database Search


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MMsINC code: MMs02614615

Type: Neutral
Formula: C₂₀H₁₈F₃N₃O

SMILES:

FC(F)(F)c1cc(ccc1)-c1nc(nc(NCCCO)c1)-c1ccccc1

InChI:

InChI=1/C20H18F3N3O/c21-20(22,23)16-9-4-8-15(12-16)17-13-18(24-10-5-11-27)26-19(25-17)14-6-2-1-3-7-14/h1-4,6-9,12-13,27H,5,10-11H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4515 kcal/mol

Physical Properties
Molecular Weight: 373.378 g/mol	logS: -6.53208	SlogP: 4.9352	Reactive groups: 0

Topological Properties
Globularity: 0.0125935	Sterimol/B1: 2.41117	Sterimol/B2: 2.79312	Sterimol/B3: 2.85807
Sterimol/B4: 11.9574	Sterimol/L: 16.1398

Surface and Volume Properties
Accessible surface: 636.678	Positive charged surface: 327.232	Negative charged surface: 298.344	Volume: 335.5
Hydrophobic surface: 422.373	Hydrophilic surface: 214.305

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.