MMsINC Database Search


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MMsINC code: MMs00285403

Type: Neutral
Formula: C₂₁H₂₃BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(cc2)CCCC)cc1

InChI:

InChI=1/C21H23BrN2O2/c1-2-3-4-15-5-9-18(10-6-15)23-21(26)16-13-20(25)24(14-16)19-11-7-17(22)8-12-19/h5-12,16H,2-4,13-14H2,1H3,(H,23,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4367 kcal/mol

Physical Properties
Molecular Weight: 415.331 g/mol	logS: -6.37462	SlogP: 4.78327	Reactive groups: 0

Topological Properties
Globularity: 0.0530214	Sterimol/B1: 2.77763	Sterimol/B2: 4.57001	Sterimol/B3: 4.5882
Sterimol/B4: 7.02771	Sterimol/L: 19.5371

Surface and Volume Properties
Accessible surface: 677.064	Positive charged surface: 382.218	Negative charged surface: 294.846	Volume: 369.5
Hydrophobic surface: 587.06	Hydrophilic surface: 90.004

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.