MMsINC Database Search


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MMsINC code: MMs00722897

Type: Neutral
Formula: C₂₁H₂₃BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C21H23BrN2O2/c1-2-15-3-9-19(10-4-15)23-20(25)16-11-13-24(14-12-16)21(26)17-5-7-18(22)8-6-17/h3-10,16H,2,11-14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5466 kcal/mol

Physical Properties
Molecular Weight: 415.331 g/mol	logS: -5.80984	SlogP: 4.50237	Reactive groups: 0

Topological Properties
Globularity: 0.0725391	Sterimol/B1: 3.45598	Sterimol/B2: 4.58925	Sterimol/B3: 4.6
Sterimol/B4: 6.91378	Sterimol/L: 18.7716

Surface and Volume Properties
Accessible surface: 654.401	Positive charged surface: 367.638	Negative charged surface: 286.762	Volume: 368.75
Hydrophobic surface: 567.96	Hydrophilic surface: 86.441

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.