MMsINC Database Search


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

MMsINC code: MMs01435631

Type: Neutral
Formula: C₁₃H₁₇BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC1CCCCC1C

InChI:

InChI=1/C13H17BrN2O/c1-9-4-2-3-5-12(9)16-13(17)10-6-11(14)8-15-7-10/h6-9,12H,2-5H2,1H3,(H,16,17)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3779 kcal/mol

Physical Properties
Molecular Weight: 297.196 g/mol	logS: -3.03617	SlogP: 3.1526	Reactive groups: 0

Topological Properties
Globularity: 0.0807683	Sterimol/B1: 2.33793	Sterimol/B2: 2.54854	Sterimol/B3: 3.87424
Sterimol/B4: 6.30259	Sterimol/L: 15.1494

Surface and Volume Properties
Accessible surface: 483.771	Positive charged surface: 293.827	Negative charged surface: 189.944	Volume: 253.625
Hydrophobic surface: 416.262	Hydrophilic surface: 67.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.