MMsINC Database Search


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

MMsINC code: MMs03251311

Type: Ionized
Formula: C₂₀H₂₃BrNO+

SMILES:

Brc1ccc(cc1)C(=O)C([NH+]1CCCCCC1)c1ccccc1

InChI:

InChI=1/C20H22BrNO/c21-18-12-10-17(11-13-18)20(23)19(16-8-4-3-5-9-16)22-14-6-1-2-7-15-22/h3-5,8-13,19H,1-2,6-7,14-15H2/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2597 kcal/mol

Physical Properties
Molecular Weight: 373.314 g/mol	logS: -5.3775	SlogP: 3.9275	Reactive groups: 0

Topological Properties
Globularity: 0.153632	Sterimol/B1: 2.50664	Sterimol/B2: 3.51031	Sterimol/B3: 4.21633
Sterimol/B4: 8.88314	Sterimol/L: 16.0158

Surface and Volume Properties
Accessible surface: 589.685	Positive charged surface: 339.059	Negative charged surface: 250.626	Volume: 346.125
Hydrophobic surface: 568.542	Hydrophilic surface: 21.143

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

Parent related molecule:

MMs03251310
PUBCHEM-ZINC05378387