MMsINC Database Search


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

MMsINC code: MMs03057873

Type: Ionized
Formula: C₁₉H₂₄BrN₂O+

SMILES:

Brc1ccccc1C([NH+]1CCNCC1)c1ccc(OCC)cc1

InChI:

InChI=1/C19H23BrN2O/c1-2-23-16-9-7-15(8-10-16)19(22-13-11-21-12-14-22)17-5-3-4-6-18(17)20/h3-10,19,21H,2,11-14H2,1H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0652 kcal/mol

Physical Properties
Molecular Weight: 376.318 g/mol	logS: -4.3836	SlogP: 2.5208	Reactive groups: 0

Topological Properties
Globularity: 0.1396	Sterimol/B1: 3.78572	Sterimol/B2: 5.51732	Sterimol/B3: 5.57628
Sterimol/B4: 6.98114	Sterimol/L: 15.5405

Surface and Volume Properties
Accessible surface: 601.86	Positive charged surface: 393.946	Negative charged surface: 207.914	Volume: 348.875
Hydrophobic surface: 532.126	Hydrophilic surface: 69.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03057872
PUBCHEM-ZINC03725556