MMsINC Database Search


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

MMsINC code: MMs02285325

Type: Ionized
Formula: C₁₆H₁₇BrNO+

SMILES:

Brc1ccc(cc1)C(=O)C[NH+](Cc1ccccc1)C

InChI:

InChI=1/C16H16BrNO/c1-18(11-13-5-3-2-4-6-13)12-16(19)14-7-9-15(17)10-8-14/h2-10H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.079 kcal/mol

Physical Properties
Molecular Weight: 319.222 g/mol	logS: -4.42158	SlogP: 2.6131	Reactive groups: 0

Topological Properties
Globularity: 0.0539332	Sterimol/B1: 2.04918	Sterimol/B2: 3.07927	Sterimol/B3: 4.50475
Sterimol/B4: 4.88129	Sterimol/L: 18.1381

Surface and Volume Properties
Accessible surface: 538.363	Positive charged surface: 284.613	Negative charged surface: 253.75	Volume: 289.25
Hydrophobic surface: 485.491	Hydrophilic surface: 52.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02285324
NCID-ZINC01644090