MMsINC Database Search


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MMsINC code: MMs01156804

Type: Neutral
Formula: C₁₉H₂₂BrN₃O₂

SMILES:

Brc1ccccc1C(=O)Nc1cc(C(=O)NCCC)c(N(C)C)cc1

InChI:

InChI=1/C19H22BrN3O2/c1-4-11-21-18(24)15-12-13(9-10-17(15)23(2)3)22-19(25)14-7-5-6-8-16(14)20/h5-10,12H,4,11H2,1-3H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.097 kcal/mol

Physical Properties
Molecular Weight: 404.308 g/mol	logS: -5.04778	SlogP: 3.9072	Reactive groups: 0

Topological Properties
Globularity: 0.0426045	Sterimol/B1: 2.56124	Sterimol/B2: 3.38363	Sterimol/B3: 3.85297
Sterimol/B4: 10.1667	Sterimol/L: 16.4895

Surface and Volume Properties
Accessible surface: 651.715	Positive charged surface: 414.648	Negative charged surface: 237.067	Volume: 354.875
Hydrophobic surface: 575.652	Hydrophilic surface: 76.063

Pharmacophoric Properties
Hydrogen bond donors: 2	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.