MMsINC Database Search


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MMsINC code: MMs00110572

Type: Neutral
Formula: C₁₄H₁₇BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)NC(C)C)cc1

InChI:

InChI=1/C14H17BrN2O2/c1-9(2)16-14(19)10-7-13(18)17(8-10)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)=35.7701 kcal/mol

Physical Properties
Molecular Weight: 325.206 g/mol	logS: -3.1856	SlogP: 2.3266	Reactive groups: 0

Topological Properties
Globularity: 0.0476848	Sterimol/B1: 2.08924	Sterimol/B2: 3.90042	Sterimol/B3: 4.44932
Sterimol/B4: 4.85426	Sterimol/L: 17.6428

Surface and Volume Properties
Accessible surface: 527.559	Positive charged surface: 286.589	Negative charged surface: 240.97	Volume: 275.25
Hydrophobic surface: 415.019	Hydrophilic surface: 112.54

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.