MMsINC Database Search


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MMsINC code: MMs00909792

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₃

SMILES:

Brc1cc(ccc1NC(=O)c1nc(ccc1)C(OC(C)C)=O)C

InChI:

InChI=1/C17H17BrN2O3/c1-10(2)23-17(22)15-6-4-5-14(19-15)16(21)20-13-8-7-11(3)9-12(13)18/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2281 kcal/mol

Physical Properties
Molecular Weight: 377.238 g/mol	logS: -5.00303	SlogP: 3.97002	Reactive groups: 0

Topological Properties
Globularity: 0.0358815	Sterimol/B1: 3.15142	Sterimol/B2: 3.75713	Sterimol/B3: 3.78918
Sterimol/B4: 7.84765	Sterimol/L: 15.957

Surface and Volume Properties
Accessible surface: 599.774	Positive charged surface: 317.92	Negative charged surface: 281.854	Volume: 318.875
Hydrophobic surface: 475.716	Hydrophilic surface: 124.058

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.