MMsINC Database Search


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MMsINC code: MMs02871349

Type: Neutral
Formula: C₂₂H₂₃BrN₂O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9607 kcal/mol

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

Topological Properties
Globularity: 0.00962897	Sterimol/B1: 2.42581	Sterimol/B2: 2.626	Sterimol/B3: 6.67026
Sterimol/B4: 7.91172	Sterimol/L: 18.1676

Surface and Volume Properties
Accessible surface: 686.248	Positive charged surface: 380.931	Negative charged surface: 295.405	Volume: 378.625
Hydrophobic surface: 608.429	Hydrophilic surface: 77.819

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.