MMsINC Database Search


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MMsINC code: MMs00858977

Type: Neutral
Formula: C₁₉H₁₈BrFN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)NCCc2ccccc2F)cc1

InChI:

InChI=1/C19H18BrFN2O2/c20-15-5-7-16(8-6-15)23-12-14(11-18(23)24)19(25)22-10-9-13-3-1-2-4-17(13)21/h1-8,14H,9-12H2,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7099 kcal/mol

Physical Properties
Molecular Weight: 405.267 g/mol	logS: -4.65553	SlogP: 3.29997	Reactive groups: 0

Topological Properties
Globularity: 0.083387	Sterimol/B1: 3.33961	Sterimol/B2: 3.58723	Sterimol/B3: 4.77477
Sterimol/B4: 6.41995	Sterimol/L: 18.8647

Surface and Volume Properties
Accessible surface: 625.992	Positive charged surface: 315.099	Negative charged surface: 310.893	Volume: 338.125
Hydrophobic surface: 553.569	Hydrophilic surface: 72.423

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.