MMsINC Database Search


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

MMsINC code: MMs00121487

Type: Neutral
Formula: C₁₆H₁₈BrN₃

SMILES:

Brc1ccc(cc1)-c1nc(cc(n1)N1CCCCC1)C

InChI:

InChI=1/C16H18BrN3/c1-12-11-15(20-9-3-2-4-10-20)19-16(18-12)13-5-7-14(17)8-6-13/h5-8,11H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4618 kcal/mol

Physical Properties
Molecular Weight: 332.245 g/mol	logS: -5.37	SlogP: 4.20482	Reactive groups: 0

Topological Properties
Globularity: 0.0373328	Sterimol/B1: 1.969	Sterimol/B2: 3.02011	Sterimol/B3: 3.22927
Sterimol/B4: 9.31045	Sterimol/L: 15.4093

Surface and Volume Properties
Accessible surface: 546.162	Positive charged surface: 315.095	Negative charged surface: 225.757	Volume: 292.375
Hydrophobic surface: 514.64	Hydrophilic surface: 31.522

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.