MMsINC Database Search


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MMsINC code: MMs03691765

Type: Neutral
Formula: C₂₀H₂₀BrFN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CCN(CC2)C(=O)c2ccc(F)cc2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7359 kcal/mol

Physical Properties
Molecular Weight: 419.294 g/mol	logS: -5.27615	SlogP: 4.38752	Reactive groups: 0

Topological Properties
Globularity: 0.0624537	Sterimol/B1: 2.70908	Sterimol/B2: 3.59631	Sterimol/B3: 3.95072
Sterimol/B4: 7.60896	Sterimol/L: 17.8268

Surface and Volume Properties
Accessible surface: 634.023	Positive charged surface: 335.091	Negative charged surface: 298.932	Volume: 351.25
Hydrophobic surface: 567.111	Hydrophilic surface: 66.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.