MMsINC Database Search


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MMsINC code: MMs01639056

Type: Neutral
Formula: C₁₆H₁₇F₂N₃O₃

SMILES:

Fc1ccc(F)cc1C1(NC(=O)N(CC(=O)N2CCCC2)C1=O)C

InChI:

InChI=1/C16H17F2N3O3/c1-16(11-8-10(17)4-5-12(11)18)14(23)21(15(24)19-16)9-13(22)20-6-2-3-7-20/h4-5,8H,2-3,6-7,9H2,1H3,(H,19,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4908 kcal/mol

Physical Properties
Molecular Weight: 337.326 g/mol	logS: -3.33852	SlogP: 1.6657	Reactive groups: 0

Topological Properties
Globularity: 0.0946298	Sterimol/B1: 2.12296	Sterimol/B2: 2.93028	Sterimol/B3: 5.39409
Sterimol/B4: 5.79989	Sterimol/L: 16.0938

Surface and Volume Properties
Accessible surface: 543.894	Positive charged surface: 329.812	Negative charged surface: 214.082	Volume: 294.625
Hydrophobic surface: 417.096	Hydrophilic surface: 126.798

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.