MMsINC Database Search


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MMsINC code: MMs00353207

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)c2ccccc2)ccc1

InChI:

InChI=1/C17H15BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h1-8,10,12H,9,11H2,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.8392 kcal/mol

Physical Properties
Molecular Weight: 359.223 g/mol	logS: -4.35504	SlogP: 3.4407	Reactive groups: 0

Topological Properties
Globularity: 0.0229075	Sterimol/B1: 2.38837	Sterimol/B2: 3.76503	Sterimol/B3: 4.78699
Sterimol/B4: 5.19177	Sterimol/L: 17.3083

Surface and Volume Properties
Accessible surface: 561.88	Positive charged surface: 278.868	Negative charged surface: 283.012	Volume: 300.125
Hydrophobic surface: 488.934	Hydrophilic surface: 72.946

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

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.