MMsINC Database Search


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MMsINC code: MMs01471282

Type: Ionized
Formula: C₁₆H₂₁F₃N₃O₃+

SMILES:

FC(F)(F)CNC(=O)CN1CC[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+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5536 kcal/mol

Physical Properties
Molecular Weight: 360.356 g/mol	logS: -2.48933	SlogP: 0.4806	Reactive groups: 0

Topological Properties
Globularity: 0.054846	Sterimol/B1: 2.89632	Sterimol/B2: 3.49953	Sterimol/B3: 4.18427
Sterimol/B4: 6.16192	Sterimol/L: 18.2776

Surface and Volume Properties
Accessible surface: 595.907	Positive charged surface: 403.107	Negative charged surface: 192.8	Volume: 313
Hydrophobic surface: 375.764	Hydrophilic surface: 220.143

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs01471280
ENAMINE-ZINC03491049