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MMsINC code: MMs00734643

Type: Neutral
Formula: C₁₉H₂₀BrClN₂O

SMILES:

Brc1cc(C(=O)Nc2ccc(N3CCCCC3C)cc2)c(Cl)cc1

InChI:

InChI=1/C19H20BrClN2O/c1-13-4-2-3-11-23(13)16-8-6-15(7-9-16)22-19(24)17-12-14(20)5-10-18(17)21/h5-10,12-13H,2-4,11H2,1H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.393 kcal/mol

Physical Properties
Molecular Weight: 407.739 g/mol	logS: -6.18832	SlogP: 5.7336	Reactive groups: 0

Topological Properties
Globularity: 0.045093	Sterimol/B1: 2.36604	Sterimol/B2: 3.048	Sterimol/B3: 4.53138
Sterimol/B4: 6.88868	Sterimol/L: 18.3834

Surface and Volume Properties
Accessible surface: 610.849	Positive charged surface: 320.971	Negative charged surface: 289.878	Volume: 346.25
Hydrophobic surface: 559.36	Hydrophilic surface: 51.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.