MMsINC Database Search


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MMsINC code: MMs00745549

Type: Neutral
Formula: C₁₈H₂₀BrNO₂

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C18H20BrNO2/c1-3-4-5-13-6-9-15(10-7-13)20-18(21)14-8-11-17(22-2)16(19)12-14/h6-12H,3-5H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9287 kcal/mol

Physical Properties
Molecular Weight: 362.267 g/mol	logS: -6.51522	SlogP: 5.05257	Reactive groups: 0

Topological Properties
Globularity: 0.0247471	Sterimol/B1: 2.47603	Sterimol/B2: 2.47731	Sterimol/B3: 4.4741
Sterimol/B4: 6.51061	Sterimol/L: 20.5081

Surface and Volume Properties
Accessible surface: 612.13	Positive charged surface: 359.477	Negative charged surface: 252.653	Volume: 321.875
Hydrophobic surface: 548.623	Hydrophilic surface: 63.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.