MMsINC Database Search


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MMsINC code: MMs01611097

Type: Neutral
Formula: C₁₉H₂₂BrNO₃

SMILES:

Brc1cc(CN(C(=O)c2ccc(OC(C)C)cc2)C)c(OC)cc1

InChI:

InChI=1/C19H22BrNO3/c1-13(2)24-17-8-5-14(6-9-17)19(22)21(3)12-15-11-16(20)7-10-18(15)23-4/h5-11,13H,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.593 kcal/mol

Physical Properties
Molecular Weight: 392.293 g/mol	logS: -5.03849	SlogP: 4.7835	Reactive groups: 0

Topological Properties
Globularity: 0.0945112	Sterimol/B1: 3.92414	Sterimol/B2: 4.1257	Sterimol/B3: 4.72686
Sterimol/B4: 6.65811	Sterimol/L: 16.3972

Surface and Volume Properties
Accessible surface: 624.603	Positive charged surface: 375.679	Negative charged surface: 248.924	Volume: 347.625
Hydrophobic surface: 540.493	Hydrophilic surface: 84.11

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.