MMsINC Database Search


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MMsINC code: MMs00773622

Type: Ionized
Formula: C₂₀H₂₀BrN₂O+

SMILES:

Brc1cc(C[NH2+]Cc2ncccc2)c(OCc2ccccc2)cc1

InChI:

InChI=1/C20H19BrN2O/c21-18-9-10-20(24-15-16-6-2-1-3-7-16)17(12-18)13-22-14-19-8-4-5-11-23-19/h1-12,22H,13-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0157 kcal/mol

Physical Properties
Molecular Weight: 384.297 g/mol	logS: -4.67234	SlogP: 4.4859	Reactive groups: 0

Topological Properties
Globularity: 0.155924	Sterimol/B1: 2.61477	Sterimol/B2: 3.29998	Sterimol/B3: 4.72575
Sterimol/B4: 7.02476	Sterimol/L: 15.8394

Surface and Volume Properties
Accessible surface: 587.723	Positive charged surface: 347.015	Negative charged surface: 240.708	Volume: 351.25
Hydrophobic surface: 561.013	Hydrophilic surface: 26.71

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00773621
CHEMBRIDGE-ZINC04622045