MMsINC Database Search


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MMsINC code: MMs00648316

Type: Neutral
Formula: C₁₈H₂₀BrNO₂

SMILES:

Brc1cc(C)c(OCC(=O)NCCc2ccccc2)c(c1)C

InChI:

InChI=1/C18H20BrNO2/c1-13-10-16(19)11-14(2)18(13)22-12-17(21)20-9-8-15-6-4-3-5-7-15/h3-7,10-11H,8-9,12H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4345 kcal/mol

Physical Properties
Molecular Weight: 362.267 g/mol	logS: -4.84853	SlogP: 3.80361	Reactive groups: 0

Topological Properties
Globularity: 0.0257689	Sterimol/B1: 2.24318	Sterimol/B2: 2.82604	Sterimol/B3: 3.605
Sterimol/B4: 7.25789	Sterimol/L: 20.1956

Surface and Volume Properties
Accessible surface: 617.012	Positive charged surface: 326.003	Negative charged surface: 291.009	Volume: 321.75
Hydrophobic surface: 563.156	Hydrophilic surface: 53.856

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.