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MMsINC code: MMs00645314

Type: Neutral
Formula: C₁₅H₂₁BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC1CC(CC(C1)C)(C)C

InChI:

InChI=1/C15H21BrN2O/c1-10-4-13(7-15(2,3)6-10)18-14(19)11-5-12(16)9-17-8-11/h5,8-10,13H,4,6-7H2,1-3H3,(H,18,19)/t10-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8509 kcal/mol

Physical Properties
Molecular Weight: 325.25 g/mol	logS: -4.38006	SlogP: 3.7887	Reactive groups: 0

Topological Properties
Globularity: 0.172403	Sterimol/B1: 2.45264	Sterimol/B2: 3.3393	Sterimol/B3: 4.51413
Sterimol/B4: 7.06471	Sterimol/L: 14.6466

Surface and Volume Properties
Accessible surface: 508.059	Positive charged surface: 301.718	Negative charged surface: 206.341	Volume: 286.375
Hydrophobic surface: 415.344	Hydrophilic surface: 92.715

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.