MMsINC Database Search


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MMsINC code: MMs00932531

Type: Neutral
Formula: C₁₈H₂₂BrNO₂

SMILES:

Brc1cc(CNC(CO)(C)C)c(OCc2ccccc2)cc1

InChI:

InChI=1/C18H22BrNO2/c1-18(2,13-21)20-11-15-10-16(19)8-9-17(15)22-12-14-6-4-3-5-7-14/h3-10,20-21H,11-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0076 kcal/mol

Physical Properties
Molecular Weight: 364.283 g/mol	logS: -4.48593	SlogP: 4.4214	Reactive groups: 0

Topological Properties
Globularity: 0.143609	Sterimol/B1: 2.72004	Sterimol/B2: 3.50674	Sterimol/B3: 4.54473
Sterimol/B4: 10.0256	Sterimol/L: 12.7416

Surface and Volume Properties
Accessible surface: 595.576	Positive charged surface: 340.178	Negative charged surface: 255.398	Volume: 331
Hydrophobic surface: 498.197	Hydrophilic surface: 97.379

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00932532
CHEMDIV-ZINC04222999