MMsINC Database Search


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

MMsINC code: MMs00711182

Type: Neutral
Formula: C₂₂H₂₃BrN₂

SMILES:

Brc1ccc(cc1)-c1cnc(nc1)-c1ccc(cc1)CCCCCC

InChI:

InChI=1/C22H23BrN2/c1-2-3-4-5-6-17-7-9-19(10-8-17)22-24-15-20(16-25-22)18-11-13-21(23)14-12-18/h7-16H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2258 kcal/mol

Physical Properties
Molecular Weight: 395.344 g/mol	logS: -9.54019	SlogP: 6.69587	Reactive groups: 0

Topological Properties
Globularity: 0.0314506	Sterimol/B1: 2.06219	Sterimol/B2: 3.62473	Sterimol/B3: 3.64094
Sterimol/B4: 5.45209	Sterimol/L: 24.3649

Surface and Volume Properties
Accessible surface: 679.581	Positive charged surface: 392.216	Negative charged surface: 271.83	Volume: 368.25
Hydrophobic surface: 635.761	Hydrophilic surface: 43.82

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.