MMsINC Database Search


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

MMsINC code: MMs03019349

Type: Ionized
Formula: C₁₄H₂₂BrN₂O₂+

SMILES:

Brc1ccc(OCC(=O)NCC[NH+](CC)CC)cc1

InChI:

InChI=1/C14H21BrN2O2/c1-3-17(4-2)10-9-16-14(18)11-19-13-7-5-12(15)6-8-13/h5-8H,3-4,9-11H2,1-2H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.694 kcal/mol

Physical Properties
Molecular Weight: 330.246 g/mol	logS: -3.22614	SlogP: 0.8688	Reactive groups: 0

Topological Properties
Globularity: 0.0259604	Sterimol/B1: 2.41454	Sterimol/B2: 2.945	Sterimol/B3: 3.34271
Sterimol/B4: 6.17194	Sterimol/L: 19.1676

Surface and Volume Properties
Accessible surface: 586.731	Positive charged surface: 361.556	Negative charged surface: 225.175	Volume: 300.75
Hydrophobic surface: 471.561	Hydrophilic surface: 115.17

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:

MMs03019348
PUBCHEM-ZINC03602566