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MMsINC code: MMs00677645

Type: Neutral
Formula: C₂₁H₂₃BrN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NC(=O)CCN2CCCCC2)cc1

InChI:

InChI=1/C21H23BrN2O2/c22-17-9-10-19(18(15-17)21(26)16-7-3-1-4-8-16)23-20(25)11-14-24-12-5-2-6-13-24/h1,3-4,7-10,15H,2,5-6,11-14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9254 kcal/mol

Physical Properties
Molecular Weight: 415.331 g/mol	logS: -5.28413	SlogP: 4.4946	Reactive groups: 0

Topological Properties
Globularity: 0.0931092	Sterimol/B1: 2.67574	Sterimol/B2: 3.00771	Sterimol/B3: 5.24501
Sterimol/B4: 9.71983	Sterimol/L: 17.241

Surface and Volume Properties
Accessible surface: 654.834	Positive charged surface: 379.508	Negative charged surface: 275.326	Volume: 369.75
Hydrophobic surface: 594.132	Hydrophilic surface: 60.702

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

MMs00677646
CHEMBRIDGE-ZINC01165477