MMsINC Database Search


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

MMsINC code: MMs01451050

Type: Neutral
Formula: C₁₆H₁₇BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C16H17BrN2O/c1-12(7-8-13-5-3-2-4-6-13)19-16(20)14-9-15(17)11-18-10-14/h2-6,9-12H,7-8H2,1H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2742 kcal/mol

Physical Properties
Molecular Weight: 333.229 g/mol	logS: -3.72161	SlogP: 3.59517	Reactive groups: 0

Topological Properties
Globularity: 0.0672432	Sterimol/B1: 2.26126	Sterimol/B2: 2.50029	Sterimol/B3: 4.72963
Sterimol/B4: 7.38225	Sterimol/L: 17.2873

Surface and Volume Properties
Accessible surface: 555.395	Positive charged surface: 299.606	Negative charged surface: 255.789	Volume: 294.25
Hydrophobic surface: 486.589	Hydrophilic surface: 68.806

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.