MMsINC Database Search


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MMsINC code: MMs00367070

Type: Neutral
Formula: C₂₀H₂₀BrFN₂O₂

SMILES:

Brc1cc(C)c(NC(=O)C2CC(=O)N(C2)CCc2ccc(F)cc2)cc1

InChI:

InChI=1/C20H20BrFN2O2/c1-13-10-16(21)4-7-18(13)23-20(26)15-11-19(25)24(12-15)9-8-14-2-5-17(22)6-3-14/h2-7,10,15H,8-9,11-12H2,1H3,(H,23,26)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5285 kcal/mol

Physical Properties
Molecular Weight: 419.294 g/mol	logS: -4.816	SlogP: 3.92629	Reactive groups: 0

Topological Properties
Globularity: 0.0171708	Sterimol/B1: 2.52247	Sterimol/B2: 2.83048	Sterimol/B3: 3.1464
Sterimol/B4: 6.81129	Sterimol/L: 21.2361

Surface and Volume Properties
Accessible surface: 651.338	Positive charged surface: 336.142	Negative charged surface: 315.196	Volume: 355.375
Hydrophobic surface: 585.37	Hydrophilic surface: 65.968

Pharmacophoric Properties
Hydrogen bond donors: 1	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.