MMsINC Database Search


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

MMsINC code: MMs01368122

Type: Neutral
Formula: C₁₅H₁₉BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)NC1CCCCC1C)=O

InChI:

InChI=1/C15H19BrN2O3/c1-10-4-2-3-5-13(10)18-14(19)9-21-15(20)11-6-12(16)8-17-7-11/h6-8,10,13H,2-5,9H2,1H3,(H,18,19)/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.0766 kcal/mol

Physical Properties
Molecular Weight: 355.232 g/mol	logS: -3.44434	SlogP: 2.6958	Reactive groups: 0

Topological Properties
Globularity: 0.0732642	Sterimol/B1: 2.10734	Sterimol/B2: 2.52073	Sterimol/B3: 4.57172
Sterimol/B4: 6.44741	Sterimol/L: 17.6613

Surface and Volume Properties
Accessible surface: 570.702	Positive charged surface: 351.075	Negative charged surface: 219.627	Volume: 298.375
Hydrophobic surface: 463.223	Hydrophilic surface: 107.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.