MMsINC Database Search


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

MMsINC code: MMs00773440

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C18H17BrN2O2/c19-15-6-8-16(9-7-15)21-12-14(10-17(21)22)18(23)20-11-13-4-2-1-3-5-13/h1-9,14H,10-12H2,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9258 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -4.29908	SlogP: 3.3848	Reactive groups: 0

Topological Properties
Globularity: 0.0682613	Sterimol/B1: 3.50667	Sterimol/B2: 3.97069	Sterimol/B3: 4.25289
Sterimol/B4: 4.54627	Sterimol/L: 19.1057

Surface and Volume Properties
Accessible surface: 593.739	Positive charged surface: 298.165	Negative charged surface: 295.574	Volume: 318.125
Hydrophobic surface: 518.544	Hydrophilic surface: 75.195

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.