MMsINC Database Search


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MMsINC code: MMs02720322

Type: Neutral
Formula: C₂₂H₂₁BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)NC2CCCC2)-c2cc(ccc2)C)cc1

InChI:

InChI=1/C22H21BrN2O/c1-14-5-4-6-15(11-14)21-13-19(22(26)24-17-7-2-3-8-17)18-12-16(23)9-10-20(18)25-21/h4-6,9-13,17H,2-3,7-8H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1013 kcal/mol

Physical Properties
Molecular Weight: 409.327 g/mol	logS: -7.03496	SlogP: 5.64512	Reactive groups: 0

Topological Properties
Globularity: 0.0351351	Sterimol/B1: 3.37454	Sterimol/B2: 3.63277	Sterimol/B3: 4.07588
Sterimol/B4: 10.3491	Sterimol/L: 15.9937

Surface and Volume Properties
Accessible surface: 651.843	Positive charged surface: 344.343	Negative charged surface: 297.048	Volume: 364.375
Hydrophobic surface: 607.989	Hydrophilic surface: 43.854

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.