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MMsINC code: MMs00183574

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(cc2C)C)cc1

InChI:

InChI=1/C19H19BrN2O2/c1-12-3-8-17(13(2)9-12)21-19(24)14-10-18(23)22(11-14)16-6-4-15(20)5-7-16/h3-9,14H,10-11H2,1-2H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7455 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -4.98943	SlogP: 4.05754	Reactive groups: 0

Topological Properties
Globularity: 0.0668297	Sterimol/B1: 2.62423	Sterimol/B2: 3.78278	Sterimol/B3: 3.79324
Sterimol/B4: 7.48229	Sterimol/L: 17.7806

Surface and Volume Properties
Accessible surface: 617.829	Positive charged surface: 317.858	Negative charged surface: 299.971	Volume: 336
Hydrophobic surface: 560.215	Hydrophilic surface: 57.614

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.