MMsINC Database Search


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MMsINC code: MMs01335516

Type: Neutral
Formula: C₂₀H₁₈F₂N₂O₃

SMILES:

Fc1cc(F)ccc1NC(=O)C(N1C(=O)c2c(cccc2)C1=O)CC(C)C

InChI:

InChI=1/C20H18F2N2O3/c1-11(2)9-17(18(25)23-16-8-7-12(21)10-15(16)22)24-19(26)13-5-3-4-6-14(13)20(24)27/h3-8,10-11,17H,9H2,1-2H3,(H,23,25)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8338 kcal/mol

Physical Properties
Molecular Weight: 372.371 g/mol	logS: -6.08054	SlogP: 3.6142	Reactive groups: 0

Topological Properties
Globularity: 0.110043	Sterimol/B1: 2.15453	Sterimol/B2: 2.61172	Sterimol/B3: 5.44629
Sterimol/B4: 8.8746	Sterimol/L: 16.0235

Surface and Volume Properties
Accessible surface: 602.188	Positive charged surface: 315.164	Negative charged surface: 287.024	Volume: 332.25
Hydrophobic surface: 481.85	Hydrophilic surface: 120.338

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.