MMsINC Database Search


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MMsINC code: MMs02872889

Type: Neutral
Formula: C₂₂H₂₃BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)NCCC)-c2ccc(cc2)C(C)C)cc1

InChI:

InChI=1/C22H23BrN2O/c1-4-11-24-22(26)19-13-21(16-7-5-15(6-8-16)14(2)3)25-20-10-9-17(23)12-18(19)20/h5-10,12-14H,4,11H2,1-3H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5045 kcal/mol

Physical Properties
Molecular Weight: 411.343 g/mol	logS: -7.63846	SlogP: 5.9275	Reactive groups: 0

Topological Properties
Globularity: 0.0290189	Sterimol/B1: 2.5041	Sterimol/B2: 3.59155	Sterimol/B3: 3.6558
Sterimol/B4: 12.3764	Sterimol/L: 16.1491

Surface and Volume Properties
Accessible surface: 675.422	Positive charged surface: 373.091	Negative charged surface: 290.953	Volume: 375.625
Hydrophobic surface: 556.531	Hydrophilic surface: 118.891

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.