MMsINC Database Search


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MMsINC code: MMs00739779

Type: Neutral
Formula: C₁₇H₁₆F₂N₂O₂

SMILES:

Fc1ccc(cc1)C(=O)NC(CNC(=O)c1ccc(F)cc1)C

InChI:

InChI=1/C17H16F2N2O2/c1-11(21-17(23)13-4-8-15(19)9-5-13)10-20-16(22)12-2-6-14(18)7-3-12/h2-9,11H,10H2,1H3,(H,20,22)(H,21,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1884 kcal/mol

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

Topological Properties
Globularity: 0.0871059	Sterimol/B1: 2.38747	Sterimol/B2: 3.4872	Sterimol/B3: 3.87011
Sterimol/B4: 9.13161	Sterimol/L: 14.8777

Surface and Volume Properties
Accessible surface: 556.669	Positive charged surface: 289.537	Negative charged surface: 267.132	Volume: 291.25
Hydrophobic surface: 465.406	Hydrophilic surface: 91.263

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.