MMsINC Database Search


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MMsINC code: MMs01471281

Type: Tautomer
Formula: C₁₆H₂₀F₃N₃O₃

SMILES:

FC(F)(F)CNC(=O)CN1CCN(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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.586 kcal/mol

Physical Properties
Molecular Weight: 359.348 g/mol	logS: -2.51372	SlogP: 1.8977	Reactive groups: 0

Topological Properties
Globularity: 0.0509732	Sterimol/B1: 2.88423	Sterimol/B2: 4.08946	Sterimol/B3: 4.25197
Sterimol/B4: 6.5979	Sterimol/L: 17.5457

Surface and Volume Properties
Accessible surface: 593.309	Positive charged surface: 392.83	Negative charged surface: 200.479	Volume: 307.375
Hydrophobic surface: 379.201	Hydrophilic surface: 214.108

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs01471280
ENAMINE-ZINC03491049