MMsINC Database Search


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MMsINC code: MMs00675866

Type: Neutral
Formula: C₁₉H₂₀F₃N₃O₂

SMILES:

FC(F)(F)c1cc(NC(=O)N2CCN(CC2)c2ccccc2OC)ccc1

InChI:

InChI=1/C19H20F3N3O2/c1-27-17-8-3-2-7-16(17)24-9-11-25(12-10-24)18(26)23-15-6-4-5-14(13-15)19(20,21)22/h2-8,13H,9-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.814 kcal/mol

Physical Properties
Molecular Weight: 379.382 g/mol	logS: -4.29972	SlogP: 4.3796	Reactive groups: 0

Topological Properties
Globularity: 0.0630184	Sterimol/B1: 2.12856	Sterimol/B2: 2.5029	Sterimol/B3: 5.04736
Sterimol/B4: 6.22013	Sterimol/L: 18.0939

Surface and Volume Properties
Accessible surface: 622.905	Positive charged surface: 378.673	Negative charged surface: 244.232	Volume: 336.25
Hydrophobic surface: 468.679	Hydrophilic surface: 154.226

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.