MMsINC Database Search


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

MMsINC code: MMs03066897

Type: Ionized
Formula: C₂₀H₂₄BrN₂O₂+

SMILES:

Brc1c2[nH]c(-c3c(OC)cccc3OC)c(c2ccc1)CCCC[NH3+]

InChI:

InChI=1/C20H23BrN2O2/c1-24-16-10-6-11-17(25-2)18(16)20-14(7-3-4-12-22)13-8-5-9-15(21)19(13)23-20/h5-6,8-11,23H,3-4,7,12,22H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2285 kcal/mol

Physical Properties
Molecular Weight: 404.328 g/mol	logS: -5.36665	SlogP: 4.17917	Reactive groups: 0

Topological Properties
Globularity: 0.439417	Sterimol/B1: 2.20394	Sterimol/B2: 4.93216	Sterimol/B3: 9.0272
Sterimol/B4: 9.44225	Sterimol/L: 14.6515

Surface and Volume Properties
Accessible surface: 663.704	Positive charged surface: 462.161	Negative charged surface: 196.694	Volume: 366.625
Hydrophobic surface: 570.72	Hydrophilic surface: 92.984

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:

MMs03066896
PUBCHEM-ZINC03741404