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MMsINC code: MMs00820970

Type: Neutral
Formula: C₁₃H₁₇BrN₂O₃

SMILES:

Brc1cc(CN2CCN(CC2)C=O)c(O)c(OC)c1

InChI:

InChI=1/C13H17BrN2O3/c1-19-12-7-11(14)6-10(13(12)18)8-15-2-4-16(9-17)5-3-15/h6-7,9,18H,2-5,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4234 kcal/mol

Physical Properties
Molecular Weight: 329.194 g/mol	logS: -2.14685	SlogP: 1.7037	Reactive groups: 0

Topological Properties
Globularity: 0.132596	Sterimol/B1: 2.58688	Sterimol/B2: 2.845	Sterimol/B3: 4.88612
Sterimol/B4: 6.84013	Sterimol/L: 14.4278

Surface and Volume Properties
Accessible surface: 515.529	Positive charged surface: 350.629	Negative charged surface: 164.901	Volume: 271.75
Hydrophobic surface: 404.586	Hydrophilic surface: 110.943

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00820971
CHEMBRIDGE-ZINC04988880