MMsINC Database Search


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

MMsINC code: MMs03345539

Type: Ionized
Formula: C₁₈H₂₀BrN₄+

SMILES:

Brc1ccc(Nc2nc(nc3c2cccc3)CC[NH+](C)C)cc1

InChI:

InChI=1/C18H19BrN4/c1-23(2)12-11-17-21-16-6-4-3-5-15(16)18(22-17)20-14-9-7-13(19)8-10-14/h3-10H,11-12H2,1-2H3,(H,20,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.63 kcal/mol

Physical Properties
Molecular Weight: 372.29 g/mol	logS: -4.89674	SlogP: 2.82287	Reactive groups: 0

Topological Properties
Globularity: 0.089164	Sterimol/B1: 2.74401	Sterimol/B2: 4.46082	Sterimol/B3: 6.47563
Sterimol/B4: 8.43495	Sterimol/L: 14.5726

Surface and Volume Properties
Accessible surface: 624.887	Positive charged surface: 378.204	Negative charged surface: 241.096	Volume: 335.625
Hydrophobic surface: 529.895	Hydrophilic surface: 94.992

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:

MMs03345538
PUBCHEM-ZINC05680096