MMsINC Database Search


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MMsINC code: MMs01106642

Type: Neutral
Formula: C₂₀H₂₂BrN₃O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccc(N2CCN(CC2)C(=O)CC)cc1

InChI:

InChI=1/C20H22BrN3O2/c1-2-19(25)24-12-10-23(11-13-24)18-8-6-17(7-9-18)22-20(26)15-4-3-5-16(21)14-15/h3-9,14H,2,10-13H2,1H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.306 kcal/mol

Physical Properties
Molecular Weight: 416.319 g/mol	logS: -4.79722	SlogP: 3.76	Reactive groups: 0

Topological Properties
Globularity: 0.031262	Sterimol/B1: 2.35729	Sterimol/B2: 4.10879	Sterimol/B3: 4.82645
Sterimol/B4: 4.98145	Sterimol/L: 20.8925

Surface and Volume Properties
Accessible surface: 660.168	Positive charged surface: 380.585	Negative charged surface: 279.583	Volume: 364.25
Hydrophobic surface: 556.777	Hydrophilic surface: 103.391

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.