MMsINC Database Search


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

MMsINC code: MMs01619077

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)NCC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C17H17BrN2O2/c1-11-5-3-8-15(12(11)2)20-16(21)10-19-17(22)13-6-4-7-14(18)9-13/h3-9H,10H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5625 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -5.25222	SlogP: 3.43444	Reactive groups: 0

Topological Properties
Globularity: 0.0148618	Sterimol/B1: 2.56329	Sterimol/B2: 3.32608	Sterimol/B3: 4.12929
Sterimol/B4: 5.6115	Sterimol/L: 17.7685

Surface and Volume Properties
Accessible surface: 583.66	Positive charged surface: 290.218	Negative charged surface: 293.442	Volume: 309.375
Hydrophobic surface: 502.373	Hydrophilic surface: 81.287

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.