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MMsINC code: MMs02973994

Type: Ionized
Formula: C₁₉H₂₂BrN₂O₂+

SMILES:

Brc1ccc(NC(=O)c2ccc(cc2)C[NH+]2CCOCC2)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8467 kcal/mol

Physical Properties
Molecular Weight: 390.301 g/mol	logS: -4.74427	SlogP: 2.69132	Reactive groups: 0

Topological Properties
Globularity: 0.0431567	Sterimol/B1: 2.69435	Sterimol/B2: 2.92015	Sterimol/B3: 4.64546
Sterimol/B4: 5.92949	Sterimol/L: 19.9157

Surface and Volume Properties
Accessible surface: 630.069	Positive charged surface: 389.046	Negative charged surface: 241.023	Volume: 349
Hydrophobic surface: 555.254	Hydrophilic surface: 74.815

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs02973993
PUBCHEM-ZINC02982639