MMsINC Database Search


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MMsINC code: MMs01611088

Type: Neutral
Formula: C₁₈H₂₀BrNO₄

SMILES:

Brc1cc(CN(C(=O)c2cccc(OC)c2OC)C)c(OC)cc1

InChI:

InChI=1/C18H20BrNO4/c1-20(11-12-10-13(19)8-9-15(12)22-2)18(21)14-6-5-7-16(23-3)17(14)24-4/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.607 kcal/mol

Physical Properties
Molecular Weight: 394.265 g/mol	logS: -4.43445	SlogP: 4.0135	Reactive groups: 0

Topological Properties
Globularity: 0.120376	Sterimol/B1: 2.33767	Sterimol/B2: 4.14607	Sterimol/B3: 4.74174
Sterimol/B4: 7.17725	Sterimol/L: 15.3712

Surface and Volume Properties
Accessible surface: 567.095	Positive charged surface: 378.603	Negative charged surface: 188.492	Volume: 338
Hydrophobic surface: 529.687	Hydrophilic surface: 37.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.