MMsINC Database Search


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MMsINC code: MMs00673264

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₃

SMILES:

Brc1cc(C(OC)=O)c(NC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C16H15BrN2O3/c1-10-3-6-12(7-4-10)18-16(21)19-14-8-5-11(17)9-13(14)15(20)22-2/h3-9H,1-2H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8273 kcal/mol

Physical Properties
Molecular Weight: 363.211 g/mol	logS: -5.19809	SlogP: 4.18812	Reactive groups: 0

Topological Properties
Globularity: 0.0392434	Sterimol/B1: 2.73121	Sterimol/B2: 3.78939	Sterimol/B3: 4.99871
Sterimol/B4: 5.98143	Sterimol/L: 16.3431

Surface and Volume Properties
Accessible surface: 584.512	Positive charged surface: 329.298	Negative charged surface: 255.214	Volume: 300.125
Hydrophobic surface: 504.499	Hydrophilic surface: 80.013

Pharmacophoric Properties
Hydrogen bond donors: 2	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.