MMsINC Database Search


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MMsINC code: MMs03021474

Type: Ionized
Formula: C₁₉H₂₁BrNO+

SMILES:

BrC=1c2c(cccc2)C(OCC[NH+](C)C)c2c(C=1)cccc2

InChI:

InChI=1/C19H20BrNO/c1-21(2)11-12-22-19-15-8-4-3-7-14(15)13-18(20)16-9-5-6-10-17(16)19/h3-10,13,19H,11-12H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1616 kcal/mol

Physical Properties
Molecular Weight: 359.287 g/mol	logS: -4.90334	SlogP: 3.239	Reactive groups: 0

Topological Properties
Globularity: 0.332605	Sterimol/B1: 3.0959	Sterimol/B2: 5.53945	Sterimol/B3: 6.02712
Sterimol/B4: 6.45561	Sterimol/L: 12.2181

Surface and Volume Properties
Accessible surface: 560.631	Positive charged surface: 359.84	Negative charged surface: 200.791	Volume: 329.5
Hydrophobic surface: 513.558	Hydrophilic surface: 47.073

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:

MMs03021473
PUBCHEM-ZINC03609613