MMsINC Database Search


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

MMsINC code: MMs01404555

Type: Neutral
Formula: C₁₆H₁₄BrFN₂O₂

SMILES:

Brc1cc(F)c(NC(=O)CNc2ccc(cc2)C(=O)C)cc1

InChI:

InChI=1/C16H14BrFN2O2/c1-10(21)11-2-5-13(6-3-11)19-9-16(22)20-15-7-4-12(17)8-14(15)18/h2-8,19H,9H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8576 kcal/mol

Physical Properties
Molecular Weight: 365.202 g/mol	logS: -4.87541	SlogP: 3.8414	Reactive groups: 0

Topological Properties
Globularity: 0.010614	Sterimol/B1: 2.51638	Sterimol/B2: 2.70699	Sterimol/B3: 3.02017
Sterimol/B4: 5.34177	Sterimol/L: 20.0384

Surface and Volume Properties
Accessible surface: 567.783	Positive charged surface: 267.634	Negative charged surface: 300.148	Volume: 297
Hydrophobic surface: 466.676	Hydrophilic surface: 101.107

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.