MMsINC Database Search


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MMsINC code: MMs00694552

Type: Neutral
Formula: C₂₀H₂₀BrNO₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NC(=O)C2CCCCC2)cc1

InChI:

InChI=1/C20H20BrNO2/c21-16-11-12-18(22-20(24)15-9-5-2-6-10-15)17(13-16)19(23)14-7-3-1-4-8-14/h1,3-4,7-8,11-13,15H,2,5-6,9-10H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6004 kcal/mol

Physical Properties
Molecular Weight: 386.289 g/mol	logS: -6.60469	SlogP: 5.1989	Reactive groups: 0

Topological Properties
Globularity: 0.159544	Sterimol/B1: 2.61445	Sterimol/B2: 3.08074	Sterimol/B3: 5.34225
Sterimol/B4: 9.85883	Sterimol/L: 14.876

Surface and Volume Properties
Accessible surface: 598.916	Positive charged surface: 314.535	Negative charged surface: 284.381	Volume: 340
Hydrophobic surface: 550.482	Hydrophilic surface: 48.434

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.