MMsINC Database Search


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

MMsINC code: MMs01369227

Type: Neutral
Formula: C₁₅H₁₉BrN₂O₃

SMILES:

Brc1cc(cnc1)C(OCC(=O)N1CC(CC(C1)C)C)=O

InChI:

InChI=1/C15H19BrN2O3/c1-10-3-11(2)8-18(7-10)14(19)9-21-15(20)12-4-13(16)6-17-5-12/h4-6,10-11H,3,7-9H2,1-2H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0871 kcal/mol

Physical Properties
Molecular Weight: 355.232 g/mol	logS: -2.82313	SlogP: 2.5054	Reactive groups: 0

Topological Properties
Globularity: 0.047817	Sterimol/B1: 2.2116	Sterimol/B2: 3.34663	Sterimol/B3: 3.81338
Sterimol/B4: 6.59942	Sterimol/L: 16.9798

Surface and Volume Properties
Accessible surface: 566.17	Positive charged surface: 350.895	Negative charged surface: 215.276	Volume: 298.5
Hydrophobic surface: 441.958	Hydrophilic surface: 124.212

Pharmacophoric Properties
Hydrogen bond donors: 0	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.