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MMsINC code: MMs00595611

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1cc(cnc1)C(=O)Nc1cc(ccc1O)C(CC)C

InChI:

InChI=1/C16H17BrN2O2/c1-3-10(2)11-4-5-15(20)14(7-11)19-16(21)12-6-13(17)9-18-8-12/h4-10,20H,3H2,1-2H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.748 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -4.84475	SlogP: 4.3155	Reactive groups: 0

Topological Properties
Globularity: 0.0561744	Sterimol/B1: 2.40242	Sterimol/B2: 3.63389	Sterimol/B3: 4.77205
Sterimol/B4: 7.09273	Sterimol/L: 16.052

Surface and Volume Properties
Accessible surface: 564.866	Positive charged surface: 323.922	Negative charged surface: 240.944	Volume: 298.5
Hydrophobic surface: 424.417	Hydrophilic surface: 140.449

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.