MMsINC Database Search


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MMsINC code: MMs03154025

Type: Neutral
Formula: C₂₀H₂₀F₃N₃O

SMILES:

FC(F)(F)c1ccc(cc1)CNc1ncc(n1C)-c1ccc(OCC)cc1

InChI:

InChI=1/C20H20F3N3O/c1-3-27-17-10-6-15(7-11-17)18-13-25-19(26(18)2)24-12-14-4-8-16(9-5-14)20(21,22)23/h4-11,13H,3,12H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0727 kcal/mol

Physical Properties
Molecular Weight: 375.394 g/mol	logS: -5.87853	SlogP: 6.0538	Reactive groups: 0

Topological Properties
Globularity: 0.0244723	Sterimol/B1: 3.32894	Sterimol/B2: 3.50763	Sterimol/B3: 3.88536
Sterimol/B4: 5.05328	Sterimol/L: 22.2043

Surface and Volume Properties
Accessible surface: 641.105	Positive charged surface: 378.029	Negative charged surface: 263.076	Volume: 344
Hydrophobic surface: 466.781	Hydrophilic surface: 174.324

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.