MMsINC Database Search


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MMsINC code: MMs00783967

Type: Neutral
Formula: C₁₆H₁₇BrN₂O₂

SMILES:

Brc1ccc(nc1)NC(=O)COc1ccccc1C(C)C

InChI:

InChI=1/C16H17BrN2O2/c1-11(2)13-5-3-4-6-14(13)21-10-16(20)19-15-8-7-12(17)9-18-15/h3-9,11H,10H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9582 kcal/mol

Physical Properties
Molecular Weight: 349.228 g/mol	logS: -4.76611	SlogP: 3.985	Reactive groups: 0

Topological Properties
Globularity: 0.0324387	Sterimol/B1: 2.36494	Sterimol/B2: 2.56825	Sterimol/B3: 4.88122
Sterimol/B4: 7.40881	Sterimol/L: 17.0725

Surface and Volume Properties
Accessible surface: 581.531	Positive charged surface: 326.792	Negative charged surface: 254.739	Volume: 300.875
Hydrophobic surface: 476.966	Hydrophilic surface: 104.565

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.