MMsINC Database Search


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MMsINC code: MMs00194553

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)c2ccccc2)cc1

InChI:

InChI=1/C17H15BrN2O2/c18-13-6-8-14(9-7-13)19-17(22)12-10-16(21)20(11-12)15-4-2-1-3-5-15/h1-9,12H,10-11H2,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2157 kcal/mol

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

Topological Properties
Globularity: 0.0887732	Sterimol/B1: 3.52975	Sterimol/B2: 3.60888	Sterimol/B3: 4.03772
Sterimol/B4: 6.59222	Sterimol/L: 16.5428

Surface and Volume Properties
Accessible surface: 563.478	Positive charged surface: 275.554	Negative charged surface: 287.925	Volume: 299.625
Hydrophobic surface: 497.506	Hydrophilic surface: 65.972

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.