MMsINC Database Search


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MMsINC code: MMs02614948

Type: Neutral
Formula: C₁₆H₁₇F₃N₂O

SMILES:

FC(F)(F)c1cccnc1OC(CCNC)c1ccccc1

InChI:

InChI=1/C16H17F3N2O/c1-20-11-9-14(12-6-3-2-4-7-12)22-15-13(16(17,18)19)8-5-10-21-15/h2-8,10,14,20H,9,11H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0366 kcal/mol

Physical Properties
Molecular Weight: 310.319 g/mol	logS: -3.28154	SlogP: 4.237	Reactive groups: 0

Topological Properties
Globularity: 0.270558	Sterimol/B1: 4.36961	Sterimol/B2: 4.40064	Sterimol/B3: 5.85529
Sterimol/B4: 5.92021	Sterimol/L: 12.6221

Surface and Volume Properties
Accessible surface: 535.551	Positive charged surface: 331.73	Negative charged surface: 203.821	Volume: 283
Hydrophobic surface: 420.064	Hydrophilic surface: 115.487

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

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

MMs02614949
PEAKDALE-ZINC01740988