MMsINC Database Search


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

MMsINC code: MMs01948353

Type: Neutral
Formula: C₁₆H₁₈BrN₃O₂

SMILES:

Brc1cc2cc([nH]c2cc1)C(=O)NCCCN1CCCC1=O

InChI:

InChI=1/C16H18BrN3O2/c17-12-4-5-13-11(9-12)10-14(19-13)16(22)18-6-2-8-20-7-1-3-15(20)21/h4-5,9-10,19H,1-3,6-8H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3056 kcal/mol

Physical Properties
Molecular Weight: 364.243 g/mol	logS: -3.5651	SlogP: 2.6727	Reactive groups: 0

Topological Properties
Globularity: 0.0279126	Sterimol/B1: 2.46645	Sterimol/B2: 3.37542	Sterimol/B3: 4.02521
Sterimol/B4: 6.47557	Sterimol/L: 19.7536

Surface and Volume Properties
Accessible surface: 596.999	Positive charged surface: 332.978	Negative charged surface: 258.21	Volume: 310.875
Hydrophobic surface: 487.528	Hydrophilic surface: 109.471

Pharmacophoric Properties
Hydrogen bond donors: 2	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.