MMsINC Database Search


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MMsINC code: MMs03749113

Type: Neutral
Formula: C₁₉H₂₇F₃N₂O

SMILES:

FC(F)(F)c1cc(ccc1)CC(N(CC)C(=O)NC1CCCCC1)C

InChI:

InChI=1/C19H27F3N2O/c1-3-24(18(25)23-17-10-5-4-6-11-17)14(2)12-15-8-7-9-16(13-15)19(20,21)22/h7-9,13-14,17H,3-6,10-12H2,1-2H3,(H,23,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1729 kcal/mol

Physical Properties
Molecular Weight: 356.432 g/mol	logS: -4.50982	SlogP: 5.31207	Reactive groups: 0

Topological Properties
Globularity: 0.188645	Sterimol/B1: 1.969	Sterimol/B2: 3.40649	Sterimol/B3: 4.88535
Sterimol/B4: 9.48117	Sterimol/L: 13.3344

Surface and Volume Properties
Accessible surface: 567.695	Positive charged surface: 347.161	Negative charged surface: 220.534	Volume: 341.625
Hydrophobic surface: 425.977	Hydrophilic surface: 141.718

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.