MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03299088

Type: Neutral
Formula: C₂₂H₂₁BrN₂O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCCCC1C

InChI:

InChI=1/C22H21BrN2O/c1-15-7-4-5-12-25(15)22(26)19-14-21(16-8-6-9-17(23)13-16)24-20-11-3-2-10-18(19)20/h2-3,6,8-11,13-15H,4-5,7,12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.681 kcal/mol

Physical Properties
Molecular Weight: 409.327 g/mol	logS: -6.58049	SlogP: 5.6789	Reactive groups: 0

Topological Properties
Globularity: 0.110771	Sterimol/B1: 2.45332	Sterimol/B2: 5.7413	Sterimol/B3: 6.58451
Sterimol/B4: 7.39148	Sterimol/L: 14.8542

Surface and Volume Properties
Accessible surface: 620.86	Positive charged surface: 326.711	Negative charged surface: 284.127	Volume: 363.25
Hydrophobic surface: 566.343	Hydrophilic surface: 54.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.