MMsINC Database Search


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MMsINC code: MMs01480175

Type: Neutral
Formula: C₁₇H₁₅F₃N₂O₂

SMILES:

FC(F)(F)C=1C=CC(=O)N(C=1)CC(=O)N1CCCc2c1cccc2

InChI:

InChI=1/C17H15F3N2O2/c18-17(19,20)13-7-8-15(23)21(10-13)11-16(24)22-9-3-5-12-4-1-2-6-14(12)22/h1-2,4,6-8,10H,3,5,9,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2938 kcal/mol

Physical Properties
Molecular Weight: 336.313 g/mol	logS: -3.95301	SlogP: 3.23027	Reactive groups: 0

Topological Properties
Globularity: 0.0970315	Sterimol/B1: 2.77482	Sterimol/B2: 3.95172	Sterimol/B3: 4.20876
Sterimol/B4: 7.20138	Sterimol/L: 14.5472

Surface and Volume Properties
Accessible surface: 535.923	Positive charged surface: 266.054	Negative charged surface: 269.869	Volume: 286
Hydrophobic surface: 377.339	Hydrophilic surface: 158.584

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

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.