MMsINC Database Search


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MMsINC code: MMs00785188

Type: Neutral
Formula: C₂₀H₁₉BrN₂O₃

SMILES:

Brc1ccccc1C(=O)N\C(=C\c1ccc(OC)cc1)\C(=O)NCC=C

InChI:

InChI=1/C20H19BrN2O3/c1-3-12-22-20(25)18(13-14-8-10-15(26-2)11-9-14)23-19(24)16-6-4-5-7-17(16)21/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)=122.536 kcal/mol

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

Topological Properties
Globularity: 0.0705704	Sterimol/B1: 2.38416	Sterimol/B2: 3.6829	Sterimol/B3: 5.01004
Sterimol/B4: 7.39148	Sterimol/L: 18.3021

Surface and Volume Properties
Accessible surface: 633.681	Positive charged surface: 350.612	Negative charged surface: 283.069	Volume: 357.625
Hydrophobic surface: 519.457	Hydrophilic surface: 114.224

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.