MMsINC Database Search


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MMsINC code: MMs03276842

Type: Neutral
Formula: C₂₂H₂₃BrN₂O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3566 kcal/mol

Physical Properties
Molecular Weight: 411.343 g/mol	logS: -7.67976	SlogP: 5.9744	Reactive groups: 0

Topological Properties
Globularity: 0.009589	Sterimol/B1: 2.42579	Sterimol/B2: 2.62346	Sterimol/B3: 7.64289
Sterimol/B4: 8.02589	Sterimol/L: 18.1409

Surface and Volume Properties
Accessible surface: 690.454	Positive charged surface: 383.618	Negative charged surface: 295.723	Volume: 377.5
Hydrophobic surface: 612.496	Hydrophilic surface: 77.958

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.