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MMsINC code: MMs01471280

Type: Neutral
Formula: C₁₆H₂₂F₃N₃O₃+2

SMILES:

FC(F)(F)CNC(=O)C[NH+]1CC[NH+](CC1)Cc1cc2OCOc2cc1

InChI:

InChI=1/C16H20F3N3O3/c17-16(18,19)10-20-15(23)9-22-5-3-21(4-6-22)8-12-1-2-13-14(7-12)25-11-24-13/h1-2,7H,3-6,8-11H2,(H,20,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.532 kcal/mol

Physical Properties
Molecular Weight: 361.364 g/mol	logS: -2.46494	SlogP: -0.9365	Reactive groups: 0

Topological Properties
Globularity: 0.0785606	Sterimol/B1: 2.44195	Sterimol/B2: 3.71324	Sterimol/B3: 4.99351
Sterimol/B4: 5.35599	Sterimol/L: 18.6564

Surface and Volume Properties
Accessible surface: 596.013	Positive charged surface: 408.047	Negative charged surface: 187.965	Volume: 314.25
Hydrophobic surface: 362.124	Hydrophilic surface: 233.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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

MMs01471282
ENAMINE-ZINC03491049