MMsINC Database Search


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MMsINC code: MMs00669760

Type: Neutral
Formula: C₂₁H₂₃BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1C(=O)N1C(CCCC1C)C

InChI:

InChI=1/C21H23BrN2O2/c1-14-7-5-8-15(2)24(14)21(26)18-11-3-4-12-19(18)23-20(25)16-9-6-10-17(22)13-16/h3-4,6,9-15H,5,7-8H2,1-2H3,(H,23,25)/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=219.485 kcal/mol

Physical Properties
Molecular Weight: 415.331 g/mol	logS: -5.89397	SlogP: 5.1045	Reactive groups: 0

Topological Properties
Globularity: 0.128723	Sterimol/B1: 1.99738	Sterimol/B2: 4.09538	Sterimol/B3: 6.17512
Sterimol/B4: 8.6414	Sterimol/L: 15.3795

Surface and Volume Properties
Accessible surface: 612.898	Positive charged surface: 331.598	Negative charged surface: 281.3	Volume: 362.75
Hydrophobic surface: 546.708	Hydrophilic surface: 66.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.