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MMsINC code: MMs02737173

Type: Neutral
Formula: C₂₃H₂₈BrN₃O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(C(=O)N(CC)CC)c(N2CCCCC2)cc1

InChI:

InChI=1/C23H28BrN3O2/c1-3-26(4-2)23(29)20-16-19(12-13-21(20)27-14-6-5-7-15-27)25-22(28)17-8-10-18(24)11-9-17/h8-13,16H,3-7,14-15H2,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.259 kcal/mol

Physical Properties
Molecular Weight: 458.4 g/mol	logS: -5.82138	SlogP: 5.1737	Reactive groups: 0

Topological Properties
Globularity: 0.101901	Sterimol/B1: 2.39746	Sterimol/B2: 2.9282	Sterimol/B3: 5.86186
Sterimol/B4: 9.31264	Sterimol/L: 19.8344

Surface and Volume Properties
Accessible surface: 709.613	Positive charged surface: 423.763	Negative charged surface: 285.85	Volume: 416.375
Hydrophobic surface: 605.204	Hydrophilic surface: 104.409

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.