MMsINC Database Search


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MMsINC code: MMs03432475

Type: Neutral
Formula: C₁₅H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1cc(NC(=O)N2CCCCC2CCO)ccc1

InChI:

InChI=1/C15H19F3N2O2/c16-15(17,18)11-4-3-5-12(10-11)19-14(22)20-8-2-1-6-13(20)7-9-21/h3-5,10,13,21H,1-2,6-9H2,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3153 kcal/mol

Physical Properties
Molecular Weight: 316.323 g/mol	logS: -3.13213	SlogP: 3.7857	Reactive groups: 0

Topological Properties
Globularity: 0.0585014	Sterimol/B1: 2.75944	Sterimol/B2: 3.51674	Sterimol/B3: 4.15998
Sterimol/B4: 7.24474	Sterimol/L: 14.1984

Surface and Volume Properties
Accessible surface: 531.668	Positive charged surface: 320.304	Negative charged surface: 211.364	Volume: 276.875
Hydrophobic surface: 351.54	Hydrophilic surface: 180.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.