MMsINC Database Search


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MMsINC code: MMs01453735

Type: Neutral
Formula: C₁₇H₁₅F₅N₂O

SMILES:

Fc1ccc(F)cc1NC(=O)CN(Cc1ccc(cc1)C(F)(F)F)C

InChI:

InChI=1/C17H15F5N2O/c1-24(9-11-2-4-12(5-3-11)17(20,21)22)10-16(25)23-15-8-13(18)6-7-14(15)19/h2-8H,9-10H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.104 kcal/mol

Physical Properties
Molecular Weight: 358.31 g/mol	logS: -4.89927	SlogP: 4.632	Reactive groups: 0

Topological Properties
Globularity: 0.0546843	Sterimol/B1: 1.98568	Sterimol/B2: 3.25263	Sterimol/B3: 5.10576
Sterimol/B4: 5.72833	Sterimol/L: 18.1015

Surface and Volume Properties
Accessible surface: 569.365	Positive charged surface: 280.33	Negative charged surface: 289.035	Volume: 295
Hydrophobic surface: 423.846	Hydrophilic surface: 145.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01453736
ENAMINE-ZINC03455596