MMsINC Database Search


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

MMsINC code: MMs01970153

Type: Neutral
Formula: C₁₆H₁₉BrN₂O₂

SMILES:

Brc1cc2c(N(CC)C(=O)N(C3CCCCC3)C2=O)cc1

InChI:

InChI=1/C16H19BrN2O2/c1-2-18-14-9-8-11(17)10-13(14)15(20)19(16(18)21)12-6-4-3-5-7-12/h8-10,12H,2-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.79 kcal/mol

Physical Properties
Molecular Weight: 351.244 g/mol	logS: -4.61466	SlogP: 4.1839	Reactive groups: 0

Topological Properties
Globularity: 0.0958031	Sterimol/B1: 2.33093	Sterimol/B2: 2.99905	Sterimol/B3: 4.39612
Sterimol/B4: 9.50527	Sterimol/L: 13.9171

Surface and Volume Properties
Accessible surface: 528.02	Positive charged surface: 306.943	Negative charged surface: 221.077	Volume: 297.25
Hydrophobic surface: 464.463	Hydrophilic surface: 63.557

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.