MMsINC Database Search


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MMsINC code: MMs00491858

Type: Neutral
Formula: C₁₈H₂₀BrNO

SMILES:

Brc1ccccc1C(=O)NCc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C18H20BrNO/c1-18(2,3)14-10-8-13(9-11-14)12-20-17(21)15-6-4-5-7-16(15)19/h4-11H,12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3879 kcal/mol

Physical Properties
Molecular Weight: 346.268 g/mol	logS: -6.40888	SlogP: 4.943	Reactive groups: 0

Topological Properties
Globularity: 0.0627879	Sterimol/B1: 2.89722	Sterimol/B2: 4.01891	Sterimol/B3: 4.33934
Sterimol/B4: 5.15485	Sterimol/L: 16.9139

Surface and Volume Properties
Accessible surface: 573.33	Positive charged surface: 309.302	Negative charged surface: 264.028	Volume: 312.625
Hydrophobic surface: 487.115	Hydrophilic surface: 86.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.