MMsINC Database Search


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MMsINC code: MMs02723876

Type: Neutral
Formula: C₁₉H₂₂BrNO₃

SMILES:

Brc1cc(ccc1)C(=O)NC(C)c1cc(OC)c(OC)cc1CC

InChI:

InChI=1/C19H22BrNO3/c1-5-13-10-17(23-3)18(24-4)11-16(13)12(2)21-19(22)14-7-6-8-15(20)9-14/h6-12H,5H2,1-4H3,(H,21,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9418 kcal/mol

Physical Properties
Molecular Weight: 392.293 g/mol	logS: -5.80641	SlogP: 4.61517	Reactive groups: 0

Topological Properties
Globularity: 0.209273	Sterimol/B1: 2.20219	Sterimol/B2: 2.35753	Sterimol/B3: 8.25047
Sterimol/B4: 8.25148	Sterimol/L: 15.7789

Surface and Volume Properties
Accessible surface: 628.661	Positive charged surface: 375.664	Negative charged surface: 252.997	Volume: 345.5
Hydrophobic surface: 546.42	Hydrophilic surface: 82.241

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.