MMsINC Database Search


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MMsINC code: MMs03278528

Type: Neutral
Formula: C₁₉H₁₇BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCC

InChI:

InChI=1/C19H17BrN2O/c1-2-11-21-19(23)16-12-18(13-7-9-14(20)10-8-13)22-17-6-4-3-5-15(16)17/h3-10,12H,2,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3975 kcal/mol

Physical Properties
Molecular Weight: 369.262 g/mol	logS: -6.1341	SlogP: 4.8041	Reactive groups: 0

Topological Properties
Globularity: 0.0102146	Sterimol/B1: 2.46261	Sterimol/B2: 2.50765	Sterimol/B3: 5.92568
Sterimol/B4: 8.71004	Sterimol/L: 15.179

Surface and Volume Properties
Accessible surface: 590.13	Positive charged surface: 298.247	Negative charged surface: 281.919	Volume: 323.875
Hydrophobic surface: 515.063	Hydrophilic surface: 75.067

Pharmacophoric Properties
Hydrogen bond donors: 1	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.