MMsINC Database Search


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MMsINC code: MMs00859082

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₃

SMILES:

Brc1oc(cc1)C(=O)Nc1ccc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C17H17BrN2O3/c18-15-9-8-14(23-15)16(21)19-13-6-4-12(5-7-13)17(22)20-10-2-1-3-11-20/h4-9H,1-3,10-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4535 kcal/mol

Physical Properties
Molecular Weight: 377.238 g/mol	logS: -5.30238	SlogP: 3.9205	Reactive groups: 0

Topological Properties
Globularity: 0.0357521	Sterimol/B1: 2.66298	Sterimol/B2: 2.98145	Sterimol/B3: 3.6285
Sterimol/B4: 6.55501	Sterimol/L: 18.4226

Surface and Volume Properties
Accessible surface: 587.933	Positive charged surface: 323.299	Negative charged surface: 264.635	Volume: 314
Hydrophobic surface: 503.89	Hydrophilic surface: 84.043

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.