MMsINC Database Search


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

MMsINC code: MMs00268710

Type: Neutral
Formula: C₁₉H₂₀BrNO

SMILES:

Brc1ccc(cc1)C(=O)NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C19H20BrNO/c20-17-10-8-15(9-11-17)18(22)21-14-19(12-4-5-13-19)16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8432 kcal/mol

Physical Properties
Molecular Weight: 358.279 g/mol	logS: -5.78271	SlogP: 4.6909	Reactive groups: 0

Topological Properties
Globularity: 0.14916	Sterimol/B1: 2.56445	Sterimol/B2: 3.30402	Sterimol/B3: 4.21896
Sterimol/B4: 8.42047	Sterimol/L: 15.165

Surface and Volume Properties
Accessible surface: 566.56	Positive charged surface: 287.712	Negative charged surface: 278.848	Volume: 320.375
Hydrophobic surface: 535.417	Hydrophilic surface: 31.143

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