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MMsINC code: MMs00517053

Type: Neutral
Formula: C₂₀H₂₂BrN₃O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)N1CCN(CC1)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.678 kcal/mol

Physical Properties
Molecular Weight: 416.319 g/mol	logS: -4.85934	SlogP: 3.4791	Reactive groups: 0

Topological Properties
Globularity: 0.078001	Sterimol/B1: 2.16388	Sterimol/B2: 5.15291	Sterimol/B3: 5.45849
Sterimol/B4: 7.91773	Sterimol/L: 16.7748

Surface and Volume Properties
Accessible surface: 638.987	Positive charged surface: 366.769	Negative charged surface: 272.219	Volume: 363.125
Hydrophobic surface: 559.927	Hydrophilic surface: 79.06

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00517054
CHEMBLOCK-ZINC01155995