MMsINC Database Search


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

MMsINC code: MMs01886602

Type: Ionized
Formula: C₁₈H₂₀BrN₂O₂+

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccc(cc1)C[NH+]1CCOCC1

InChI:

InChI=1/C18H19BrN2O2/c19-16-5-3-15(4-6-16)18(22)20-17-7-1-14(2-8-17)13-21-9-11-23-12-10-21/h1-8H,9-13H2,(H,20,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2508 kcal/mol

Physical Properties
Molecular Weight: 376.274 g/mol	logS: -4.5838	SlogP: 2.3829	Reactive groups: 0

Topological Properties
Globularity: 0.0519867	Sterimol/B1: 2.39234	Sterimol/B2: 3.75848	Sterimol/B3: 3.912
Sterimol/B4: 5.57086	Sterimol/L: 20.1213

Surface and Volume Properties
Accessible surface: 609.364	Positive charged surface: 363.879	Negative charged surface: 245.485	Volume: 332.375
Hydrophobic surface: 536.469	Hydrophilic surface: 72.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01886601
IBS-ZINC04486580