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MMsINC code: MMs01397444

Type: Ionized
Formula: C₁₉H₂₄BrN₂O₂+

SMILES:

Brc1cc(C[NH+](CC(=O)NC(C)c2ccccc2)C)c(OC)cc1

InChI:

InChI=1/C19H23BrN2O2/c1-14(15-7-5-4-6-8-15)21-19(23)13-22(2)12-16-11-17(20)9-10-18(16)24-3/h4-11,14H,12-13H2,1-3H3,(H,21,23)/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3426 kcal/mol

Physical Properties
Molecular Weight: 392.317 g/mol	logS: -4.64039	SlogP: 2.7117	Reactive groups: 0

Topological Properties
Globularity: 0.0520763	Sterimol/B1: 3.48023	Sterimol/B2: 3.53946	Sterimol/B3: 3.54246
Sterimol/B4: 7.79109	Sterimol/L: 17.8074

Surface and Volume Properties
Accessible surface: 666.798	Positive charged surface: 412.792	Negative charged surface: 254.006	Volume: 361.25
Hydrophobic surface: 585.299	Hydrophilic surface: 81.499

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01397443
ENAMINE-ZINC03363802