MMsINC Database Search


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MMsINC code: MMs00787025

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1ccc(cc1)C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NCC=C

InChI:

InChI=1/C20H19BrN2O3/c1-3-12-22-20(25)18(13-14-4-10-17(26-2)11-5-14)23-19(24)15-6-8-16(21)9-7-15/h3-11,13H,1,12H2,2H3,(H,22,25)(H,23,24)/b18-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.409 kcal/mol

Physical Properties
Molecular Weight: 415.287 g/mol	logS: -5.67985	SlogP: 3.5308	Reactive groups: 0

Topological Properties
Globularity: 0.0680833	Sterimol/B1: 2.37999	Sterimol/B2: 3.62753	Sterimol/B3: 5.02806
Sterimol/B4: 7.45213	Sterimol/L: 19.7873

Surface and Volume Properties
Accessible surface: 646.521	Positive charged surface: 342.929	Negative charged surface: 303.592	Volume: 359.75
Hydrophobic surface: 520.606	Hydrophilic surface: 125.915

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.