MMsINC Database Search


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MMsINC code: MMs01624932

Type: Neutral
Formula: C₁₆H₁₇BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)Nc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H17BrN2O/c1-16(2,3)12-4-6-14(7-5-12)19-15(20)11-8-13(17)10-18-9-11/h4-10H,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1043 kcal/mol

Physical Properties
Molecular Weight: 333.229 g/mol	logS: -5.2067	SlogP: 4.3939	Reactive groups: 0

Topological Properties
Globularity: 0.0393518	Sterimol/B1: 2.16799	Sterimol/B2: 3.84558	Sterimol/B3: 4.50929
Sterimol/B4: 4.85289	Sterimol/L: 16.8596

Surface and Volume Properties
Accessible surface: 543.605	Positive charged surface: 298.332	Negative charged surface: 245.273	Volume: 289.375
Hydrophobic surface: 437.476	Hydrophilic surface: 106.129

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

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.