MMsINC Database Search


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MMsINC code: MMs00732778

Type: Neutral
Formula: C₁₈H₁₄BrFN₂O₃

SMILES:

Brc1cc(F)c(NC(=O)CCCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C18H14BrFN2O3/c19-11-7-8-15(14(20)10-11)21-16(23)6-3-9-22-17(24)12-4-1-2-5-13(12)18(22)25/h1-2,4-5,7-8,10H,3,6,9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2346 kcal/mol

Physical Properties
Molecular Weight: 405.223 g/mol	logS: -5.40022	SlogP: 3.6031	Reactive groups: 0

Topological Properties
Globularity: 0.0520103	Sterimol/B1: 3.10567	Sterimol/B2: 3.72106	Sterimol/B3: 5.11675
Sterimol/B4: 5.15945	Sterimol/L: 19.2542

Surface and Volume Properties
Accessible surface: 616.405	Positive charged surface: 292.928	Negative charged surface: 323.477	Volume: 323.375
Hydrophobic surface: 499.744	Hydrophilic surface: 116.661

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.