MMsINC Database Search


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MMsINC code: MMs00723002

Type: Ionized
Formula: C₁₉H₂₂BrN₂O₂+

SMILES:

Brc1ccccc1OCc1cc(ccc1)C(=O)N1CC[NH+](CC1)C

InChI:

InChI=1/C19H21BrN2O2/c1-21-9-11-22(12-10-21)19(23)16-6-4-5-15(13-16)14-24-18-8-3-2-7-17(18)20/h2-8,13H,9-12,14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1142 kcal/mol

Physical Properties
Molecular Weight: 390.301 g/mol	logS: -4.35603	SlogP: 2.265	Reactive groups: 0

Topological Properties
Globularity: 0.0715781	Sterimol/B1: 2.20801	Sterimol/B2: 3.28444	Sterimol/B3: 4.75034
Sterimol/B4: 8.73875	Sterimol/L: 15.8641

Surface and Volume Properties
Accessible surface: 602.884	Positive charged surface: 386.304	Negative charged surface: 216.58	Volume: 352.625
Hydrophobic surface: 518.515	Hydrophilic surface: 84.369

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:

MMs00723001
CHEMBRIDGE-ZINC02836696