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MMsINC code: MMs00644662

Type: Neutral
Formula: C₁₇H₁₉BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)N(CC=C)CC=C)cc1

InChI:

InChI=1/C17H19BrN2O2/c1-3-9-19(10-4-2)17(22)13-11-16(21)20(12-13)15-7-5-14(18)6-8-15/h3-8,13H,1-2,9-12H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5129 kcal/mol

Physical Properties
Molecular Weight: 363.255 g/mol	logS: -3.41765	SlogP: 3.0026	Reactive groups: 0

Topological Properties
Globularity: 0.132249	Sterimol/B1: 2.22654	Sterimol/B2: 4.03899	Sterimol/B3: 4.18686
Sterimol/B4: 9.01104	Sterimol/L: 15.5113

Surface and Volume Properties
Accessible surface: 566.979	Positive charged surface: 288.57	Negative charged surface: 278.41	Volume: 318.25
Hydrophobic surface: 413.245	Hydrophilic surface: 153.734

Pharmacophoric Properties
Hydrogen bond donors: 0	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.