MMsINC Database Search


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

MMsINC code: MMs01875399

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₂

SMILES:

Brc1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(OC)=O

InChI:

InChI=1/C19H17BrN2O2/c1-24-19(23)16-10-14-13-7-2-3-8-15(13)21-18(14)17(22-16)11-5-4-6-12(20)9-11/h2-9,16-17,21-22H,10H2,1H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4477 kcal/mol

Physical Properties
Molecular Weight: 385.261 g/mol	logS: -5.01853	SlogP: 3.80257	Reactive groups: 0

Topological Properties
Globularity: 0.127898	Sterimol/B1: 3.61843	Sterimol/B2: 5.04909	Sterimol/B3: 5.60505
Sterimol/B4: 8.03151	Sterimol/L: 13.6042

Surface and Volume Properties
Accessible surface: 592.401	Positive charged surface: 320.154	Negative charged surface: 266.575	Volume: 326.75
Hydrophobic surface: 529.438	Hydrophilic surface: 62.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01875400
IBS-ZINC04027812