MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01234957

Type: Neutral
Formula: C₁₈H₂₀BrNO₂

SMILES:

Brc1cc(ccc1C(C)(C)C)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C18H20BrNO2/c1-18(2,3)15-10-5-12(11-16(15)19)17(21)20-13-6-8-14(22-4)9-7-13/h5-11H,1-4H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.008 kcal/mol

Physical Properties
Molecular Weight: 362.267 g/mol	logS: -6.20177	SlogP: 5.0075	Reactive groups: 0

Topological Properties
Globularity: 0.0285817	Sterimol/B1: 2.91992	Sterimol/B2: 3.05692	Sterimol/B3: 4.01703
Sterimol/B4: 5.93718	Sterimol/L: 18.5981

Surface and Volume Properties
Accessible surface: 564.771	Positive charged surface: 326.595	Negative charged surface: 238.175	Volume: 316.5
Hydrophobic surface: 470.63	Hydrophilic surface: 94.141

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.