MMsINC Database Search


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MMsINC code: MMs00974222

Type: Neutral
Formula: C₁₈H₁₆BrFN₂O₂

SMILES:

Brc1cc(F)c(NC(=O)c2c3c(CN(CCC)C3=O)ccc2)cc1

InChI:

InChI=1/C18H16BrFN2O2/c1-2-8-22-10-11-4-3-5-13(16(11)18(22)24)17(23)21-15-7-6-12(19)9-14(15)20/h3-7,9H,2,8,10H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3917 kcal/mol

Physical Properties
Molecular Weight: 391.24 g/mol	logS: -5.43176	SlogP: 4.4727	Reactive groups: 0

Topological Properties
Globularity: 0.0262185	Sterimol/B1: 2.42696	Sterimol/B2: 2.9027	Sterimol/B3: 3.10793
Sterimol/B4: 8.99538	Sterimol/L: 17.0173

Surface and Volume Properties
Accessible surface: 593.537	Positive charged surface: 316.031	Negative charged surface: 277.505	Volume: 320.375
Hydrophobic surface: 513.205	Hydrophilic surface: 80.332

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.