MMsINC Database Search


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MMsINC code: MMs00640549

Type: Neutral
Formula: C₂₂H₂₁BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)N2CCCC2)-c2cc(ccc2C)C)cc1

InChI:

InChI=1/C22H21BrN2O/c1-14-5-6-15(2)17(11-14)21-13-19(22(26)25-9-3-4-10-25)18-12-16(23)7-8-20(18)24-21/h5-8,11-13H,3-4,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0994 kcal/mol

Physical Properties
Molecular Weight: 409.327 g/mol	logS: -6.99935	SlogP: 5.51714	Reactive groups: 0

Topological Properties
Globularity: 0.156557	Sterimol/B1: 2.46075	Sterimol/B2: 3.85684	Sterimol/B3: 6.32798
Sterimol/B4: 9.43865	Sterimol/L: 14.0669

Surface and Volume Properties
Accessible surface: 641.546	Positive charged surface: 355.979	Negative charged surface: 276.44	Volume: 364.875
Hydrophobic surface: 601.495	Hydrophilic surface: 40.051

Pharmacophoric Properties
Hydrogen bond donors: 0	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.