MMsINC Database Search


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MMsINC code: MMs00502553

Type: Neutral
Formula: C₁₄H₁₇BrN₂O₂

SMILES:

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

InChI:

InChI=1/C14H17BrN2O2/c1-9(2)17-8-10(7-13(17)18)14(19)16-12-5-3-11(15)4-6-12/h3-6,9-10H,7-8H2,1-2H3,(H,16,19)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6165 kcal/mol

Physical Properties
Molecular Weight: 325.206 g/mol	logS: -3.1856	SlogP: 2.6445	Reactive groups: 0

Topological Properties
Globularity: 0.0540887	Sterimol/B1: 2.49924	Sterimol/B2: 3.88587	Sterimol/B3: 3.99043
Sterimol/B4: 4.5824	Sterimol/L: 17.2236

Surface and Volume Properties
Accessible surface: 530.687	Positive charged surface: 289.347	Negative charged surface: 241.34	Volume: 276
Hydrophobic surface: 426.099	Hydrophilic surface: 104.588

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.