MMsINC Database Search


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MMsINC code: MMs02326255

Type: Neutral
Formula: C₁₄H₁₉F₃N₂O

SMILES:

FC(F)(F)c1ccc(cc1)CC(NC(=O)NCCC)C

InChI:

InChI=1/C14H19F3N2O/c1-3-8-18-13(20)19-10(2)9-11-4-6-12(7-5-11)14(15,16)17/h4-7,10H,3,8-9H2,1-2H3,(H2,18,19,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.5281 kcal/mol

Physical Properties
Molecular Weight: 288.313 g/mol	logS: -3.34644	SlogP: 3.65707	Reactive groups: 1

Topological Properties
Globularity: 0.0910944	Sterimol/B1: 2.92921	Sterimol/B2: 3.90297	Sterimol/B3: 3.96469
Sterimol/B4: 7.55349	Sterimol/L: 14.3732

Surface and Volume Properties
Accessible surface: 532.774	Positive charged surface: 302.18	Negative charged surface: 230.594	Volume: 266.375
Hydrophobic surface: 335.442	Hydrophilic surface: 197.332

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.