MMsINC Database Search


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MMsINC code: MMs01398615

Type: Neutral
Formula: C₁₈H₁₈F₃NO

SMILES:

FC(F)(F)c1cc(ccc1)CNC(=O)CC(C)c1ccccc1

InChI:

InChI=1/C18H18F3NO/c1-13(15-7-3-2-4-8-15)10-17(23)22-12-14-6-5-9-16(11-14)18(19,20)21/h2-9,11,13H,10,12H2,1H3,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2426 kcal/mol

Physical Properties
Molecular Weight: 321.342 g/mol	logS: -4.81407	SlogP: 5.0933	Reactive groups: 0

Topological Properties
Globularity: 0.0865228	Sterimol/B1: 2.04918	Sterimol/B2: 4.18147	Sterimol/B3: 4.4062
Sterimol/B4: 5.89019	Sterimol/L: 17.0703

Surface and Volume Properties
Accessible surface: 579.673	Positive charged surface: 294.285	Negative charged surface: 285.388	Volume: 298.375
Hydrophobic surface: 411.544	Hydrophilic surface: 168.129

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.