MMsINC Database Search


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MMsINC code: MMs00783860

Type: Ionized
Formula: C₁₉H₂₂BrN₂O+

SMILES:

Brc1ccccc1C(=O)N1CC[NH+](CC1)Cc1ccc(cc1)C

InChI:

InChI=1/C19H21BrN2O/c1-15-6-8-16(9-7-15)14-21-10-12-22(13-11-21)19(23)17-4-2-3-5-18(17)20/h2-9H,10-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7481 kcal/mol

Physical Properties
Molecular Weight: 374.302 g/mol	logS: -4.77957	SlogP: 2.56482	Reactive groups: 0

Topological Properties
Globularity: 0.0723901	Sterimol/B1: 3.06284	Sterimol/B2: 3.8053	Sterimol/B3: 4.22247
Sterimol/B4: 4.71409	Sterimol/L: 18.4459

Surface and Volume Properties
Accessible surface: 597.183	Positive charged surface: 357.669	Negative charged surface: 239.515	Volume: 339.625
Hydrophobic surface: 549.094	Hydrophilic surface: 48.089

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:

MMs00783859
CHEMBRIDGE-ZINC04750391