MMsINC Database Search


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MMsINC code: MMs03941322

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₃

SMILES:

Brc1cc(ccc1)C(=O)N\C(=C/c1ccc(OC)cc1)\C(=O)NC

InChI:

InChI=1/C18H17BrN2O3/c1-20-18(23)16(10-12-6-8-15(24-2)9-7-12)21-17(22)13-4-3-5-14(19)11-13/h3-11H,1-2H3,(H,20,23)(H,21,22)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.641 kcal/mol

Physical Properties
Molecular Weight: 389.249 g/mol	logS: -5.18362	SlogP: 2.9746	Reactive groups: 0

Topological Properties
Globularity: 0.0371547	Sterimol/B1: 2.22971	Sterimol/B2: 2.47572	Sterimol/B3: 4.41616
Sterimol/B4: 8.01755	Sterimol/L: 18.4037

Surface and Volume Properties
Accessible surface: 608.07	Positive charged surface: 346.437	Negative charged surface: 261.632	Volume: 328.875
Hydrophobic surface: 528.481	Hydrophilic surface: 79.589

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.