MMsINC Database Search


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MMsINC code: MMs00739148

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₂

SMILES:

Fc1ccccc1C(=O)NC(CNC(=O)c1ccccc1F)C

InChI:

InChI=1/C17H16F2N2O2/c1-11(21-17(23)13-7-3-5-9-15(13)19)10-20-16(22)12-6-2-4-8-14(12)18/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0751 kcal/mol

Physical Properties
Molecular Weight: 318.323 g/mol	logS: -4.38865	SlogP: 2.5131	Reactive groups: 0

Topological Properties
Globularity: 0.0891939	Sterimol/B1: 2.3847	Sterimol/B2: 3.60812	Sterimol/B3: 3.89731
Sterimol/B4: 8.88341	Sterimol/L: 14.897

Surface and Volume Properties
Accessible surface: 555.196	Positive charged surface: 304.233	Negative charged surface: 250.963	Volume: 290.625
Hydrophobic surface: 467.833	Hydrophilic surface: 87.363

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.