MMsINC Database Search


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

MMsINC code: MMs01563522

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1ccc(NC(=O)CNc2cc(ccc2)C(=O)C)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.326 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -4.7409	SlogP: 4.01072	Reactive groups: 0

Topological Properties
Globularity: 0.0155751	Sterimol/B1: 2.17433	Sterimol/B2: 3.55171	Sterimol/B3: 3.65433
Sterimol/B4: 5.31557	Sterimol/L: 19.3097

Surface and Volume Properties
Accessible surface: 586.652	Positive charged surface: 302.277	Negative charged surface: 284.375	Volume: 308.375
Hydrophobic surface: 482.122	Hydrophilic surface: 104.53

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.