MMsINC Database Search


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

MMsINC code: MMs02221059

Type: Neutral
Formula: C₁₆H₁₇Br₂N

SMILES:

BrCCN(CCBr)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C16H17Br2N/c17-10-12-19(13-11-18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7701 kcal/mol

Physical Properties
Molecular Weight: 383.127 g/mol	logS: -5.92573	SlogP: 4.9498	Reactive groups: 1

Topological Properties
Globularity: 0.0397616	Sterimol/B1: 3.11789	Sterimol/B2: 3.11963	Sterimol/B3: 5.83888
Sterimol/B4: 5.83998	Sterimol/L: 15.1196

Surface and Volume Properties
Accessible surface: 562.231	Positive charged surface: 222.706	Negative charged surface: 328.453	Volume: 308.75
Hydrophobic surface: 367.067	Hydrophilic surface: 195.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.