MMsINC Database Search


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

MMsINC code: MMs00974216

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(NC(=O)c2c3c(CN(CCC)C3=O)ccc2)cc1C

InChI:

InChI=1/C19H19BrN2O2/c1-3-9-22-11-13-5-4-6-15(17(13)19(22)24)18(23)21-14-7-8-16(20)12(2)10-14/h4-8,10H,3,9,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9028 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -5.29725	SlogP: 4.64202	Reactive groups: 0

Topological Properties
Globularity: 0.0262928	Sterimol/B1: 2.68392	Sterimol/B2: 2.73377	Sterimol/B3: 3.07092
Sterimol/B4: 9.06834	Sterimol/L: 17.1991

Surface and Volume Properties
Accessible surface: 609.845	Positive charged surface: 349.38	Negative charged surface: 260.465	Volume: 334.5
Hydrophobic surface: 529.302	Hydrophilic surface: 80.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.