MMsINC Database Search


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

MMsINC code: MMs00797343

Type: Ionized
Formula: C₁₆H₁₈BrN₂O₂+

SMILES:

Brc1cc(C[NH2+]Cc2ccccc2)c(OCC(=O)N)cc1

InChI:

InChI=1/C16H17BrN2O2/c17-14-6-7-15(21-11-16(18)20)13(8-14)10-19-9-12-4-2-1-3-5-12/h1-8,19H,9-11H2,(H2,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5228 kcal/mol

Physical Properties
Molecular Weight: 350.236 g/mol	logS: -4.28822	SlogP: 2.1096	Reactive groups: 0

Topological Properties
Globularity: 0.12667	Sterimol/B1: 3.37513	Sterimol/B2: 4.01475	Sterimol/B3: 4.71491
Sterimol/B4: 5.07825	Sterimol/L: 15.8602

Surface and Volume Properties
Accessible surface: 547.714	Positive charged surface: 314.301	Negative charged surface: 233.413	Volume: 304
Hydrophobic surface: 451.128	Hydrophilic surface: 96.586

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:

MMs00797342
CHEMBRIDGE-ZINC04839733