MMsINC Database Search


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

MMsINC code: MMs00110573

Type: Neutral
Formula: C₁₄H₁₇BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)NC(C)C)cc1

InChI:

InChI=1/C14H17BrN2O2/c1-9(2)16-14(19)10-7-13(18)17(8-10)12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.7743 kcal/mol

Physical Properties
Molecular Weight: 325.206 g/mol	logS: -3.1856	SlogP: 2.3266	Reactive groups: 0

Topological Properties
Globularity: 0.118887	Sterimol/B1: 2.24179	Sterimol/B2: 3.65395	Sterimol/B3: 4.21179
Sterimol/B4: 5.9904	Sterimol/L: 15.8135

Surface and Volume Properties
Accessible surface: 526.045	Positive charged surface: 283.375	Negative charged surface: 242.669	Volume: 274.75
Hydrophobic surface: 418.396	Hydrophilic surface: 107.649

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