MMsINC Database Search


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MMsINC code: MMs01126567

Type: Neutral
Formula: C₂₀H₁₇F₃N₂O₂

SMILES:

Fc1cc(F)ccc1NC(=O)N(Cc1ccc(F)cc1)Cc1oc(cc1)C

InChI:

InChI=1/C20H17F3N2O2/c1-13-2-8-17(27-13)12-25(11-14-3-5-15(21)6-4-14)20(26)24-19-9-7-16(22)10-18(19)23/h2-10H,11-12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3414 kcal/mol

Physical Properties
Molecular Weight: 374.362 g/mol	logS: -5.8079	SlogP: 5.77242	Reactive groups: 0

Topological Properties
Globularity: 0.140113	Sterimol/B1: 2.11249	Sterimol/B2: 3.10457	Sterimol/B3: 4.7823
Sterimol/B4: 12.1316	Sterimol/L: 14.6534

Surface and Volume Properties
Accessible surface: 618.879	Positive charged surface: 313.252	Negative charged surface: 305.627	Volume: 331.5
Hydrophobic surface: 581.984	Hydrophilic surface: 36.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.