MMsINC Database Search


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

MMsINC code: MMs01721097

Type: Neutral
Formula: C₁₈H₁₈BrFN₂O₂

SMILES:

Brc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C18H18BrFN2O2/c1-11(2)16(18(24)21-13-9-7-12(20)8-10-13)22-17(23)14-5-3-4-6-15(14)19/h3-11,16H,1-2H3,(H,21,24)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.99 kcal/mol

Physical Properties
Molecular Weight: 393.256 g/mol	logS: -5.64356	SlogP: 3.9813	Reactive groups: 0

Topological Properties
Globularity: 0.0817076	Sterimol/B1: 2.31026	Sterimol/B2: 3.93497	Sterimol/B3: 4.66873
Sterimol/B4: 7.79364	Sterimol/L: 16.8952

Surface and Volume Properties
Accessible surface: 588.3	Positive charged surface: 293.913	Negative charged surface: 294.387	Volume: 327.5
Hydrophobic surface: 511.236	Hydrophilic surface: 77.064

Pharmacophoric Properties
Hydrogen bond donors: 2	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.