MMsINC Database Search


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MMsINC code: MMs03042675

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(cc1)-c1[nH]c2c(cc(cc2)C(O)=O)c1CCCCN

InChI:

InChI=1/C19H19BrN2O2/c20-14-7-4-12(5-8-14)18-15(3-1-2-10-21)16-11-13(19(23)24)6-9-17(16)22-18/h4-9,11,22H,1-3,10,21H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1734 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -5.25968	SlogP: 4.57697	Reactive groups: 0

Topological Properties
Globularity: 0.0911548	Sterimol/B1: 2.40584	Sterimol/B2: 3.63202	Sterimol/B3: 4.61165
Sterimol/B4: 8.55137	Sterimol/L: 16.7526

Surface and Volume Properties
Accessible surface: 624.54	Positive charged surface: 347.099	Negative charged surface: 272.222	Volume: 336.25
Hydrophobic surface: 436.246	Hydrophilic surface: 188.294

Pharmacophoric Properties
Hydrogen bond donors: 4	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.