MMsINC Database Search


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MMsINC code: MMs01948064

Type: Neutral
Formula: C₁₄H₁₇BrN₂O₂

SMILES:

Brc1cc2c([nH]c(C(=O)NCCCOC)c2C)cc1

InChI:

InChI=1/C14H17BrN2O2/c1-9-11-8-10(15)4-5-12(11)17-13(9)14(18)16-6-3-7-19-2/h4-5,8,17H,3,6-7H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5131 kcal/mol

Physical Properties
Molecular Weight: 325.206 g/mol	logS: -3.5691	SlogP: 3.00512	Reactive groups: 0

Topological Properties
Globularity: 0.0116041	Sterimol/B1: 1.969	Sterimol/B2: 2.3826	Sterimol/B3: 2.51152
Sterimol/B4: 7.28734	Sterimol/L: 19.144

Surface and Volume Properties
Accessible surface: 547.33	Positive charged surface: 330.715	Negative charged surface: 211.214	Volume: 276.875
Hydrophobic surface: 476.771	Hydrophilic surface: 70.559

Pharmacophoric Properties
Hydrogen bond donors: 2	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.