MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02721729

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₂

SMILES:

Brc1cc(\C=C(/C(=O)NC(C)c2ccccc2)\C#N)c(OC)cc1

InChI:

InChI=1/C19H17BrN2O2/c1-13(14-6-4-3-5-7-14)22-19(23)16(12-21)10-15-11-17(20)8-9-18(15)24-2/h3-11,13H,1-2H3,(H,22,23)/b16-10+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7089 kcal/mol

Physical Properties
Molecular Weight: 385.261 g/mol	logS: -5.65967	SlogP: 4.33758	Reactive groups: 0

Topological Properties
Globularity: 0.037177	Sterimol/B1: 2.42369	Sterimol/B2: 2.45919	Sterimol/B3: 4.22206
Sterimol/B4: 8.81835	Sterimol/L: 16.6161

Surface and Volume Properties
Accessible surface: 621.064	Positive charged surface: 321.019	Negative charged surface: 300.045	Volume: 335.875
Hydrophobic surface: 516.076	Hydrophilic surface: 104.988

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.