MMsINC Database Search


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MMsINC code: MMs02311893

Type: Ionized
Formula: C₁₉H₁₉BrNO+

SMILES:

Brc1c2c(c3cc(ccc3c1)C(=O)CC[NH+](C)C)cccc2

InChI:

InChI=1/C19H18BrNO/c1-21(2)10-9-19(22)14-8-7-13-12-18(20)16-6-4-3-5-15(16)17(13)11-14/h3-8,11-12H,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.862 kcal/mol

Physical Properties
Molecular Weight: 357.271 g/mol	logS: -6.29136	SlogP: 3.4728	Reactive groups: 0

Topological Properties
Globularity: 0.0168371	Sterimol/B1: 2.3806	Sterimol/B2: 3.89272	Sterimol/B3: 4.24587
Sterimol/B4: 5.8466	Sterimol/L: 17.3014

Surface and Volume Properties
Accessible surface: 582.407	Positive charged surface: 329.987	Negative charged surface: 229.802	Volume: 323.625
Hydrophobic surface: 493.254	Hydrophilic surface: 89.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02311892
NCID-ZINC01676782