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MMsINC code: MMs01820646

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)N1c2c(cc(cc2)C)C(NC(=O)C)CC1C

InChI:

InChI=1/C20H21BrN2O2/c1-12-4-9-19-17(10-12)18(22-14(3)24)11-13(2)23(19)20(25)15-5-7-16(21)8-6-15/h4-10,13,18H,11H2,1-3H3,(H,22,24)/t13-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.619 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.6445	SlogP: 4.46922	Reactive groups: 0

Topological Properties
Globularity: 0.0838242	Sterimol/B1: 2.14553	Sterimol/B2: 3.59744	Sterimol/B3: 3.60616
Sterimol/B4: 10.0644	Sterimol/L: 16.3824

Surface and Volume Properties
Accessible surface: 597.903	Positive charged surface: 321.818	Negative charged surface: 276.085	Volume: 348.375
Hydrophobic surface: 517.748	Hydrophilic surface: 80.155

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

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.