MMsINC Database Search


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MMsINC code: MMs00658596

Type: Neutral
Formula: C₁₉H₁₈BrFN₂O₂

SMILES:

Brc1cc(CC)c(NC(=O)C2CC(=O)N(C2)c2ccc(F)cc2)cc1

InChI:

InChI=1/C19H18BrFN2O2/c1-2-12-9-14(20)3-8-17(12)22-19(25)13-10-18(24)23(11-13)16-6-4-15(21)5-7-16/h3-9,13H,2,10-11H2,1H3,(H,22,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6849 kcal/mol

Physical Properties
Molecular Weight: 405.267 g/mol	logS: -5.32571	SlogP: 4.14217	Reactive groups: 0

Topological Properties
Globularity: 0.0342317	Sterimol/B1: 2.4469	Sterimol/B2: 2.57136	Sterimol/B3: 4.39535
Sterimol/B4: 7.42934	Sterimol/L: 18.8236

Surface and Volume Properties
Accessible surface: 604.95	Positive charged surface: 298.352	Negative charged surface: 306.599	Volume: 337.25
Hydrophobic surface: 524.116	Hydrophilic surface: 80.834

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.