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MMsINC code: MMs00947245

Type: Neutral
Formula: C₂₂H₂₄BrN₃O₂

SMILES:

Brc1ccc(cc1OC)C(=O)Nc1cc2c(nc(N(CC)CC)cc2C)cc1

InChI:

InChI=1/C22H24BrN3O2/c1-5-26(6-2)21-11-14(3)17-13-16(8-10-19(17)25-21)24-22(27)15-7-9-18(23)20(12-15)28-4/h7-13H,5-6H2,1-4H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.312 kcal/mol

Physical Properties
Molecular Weight: 442.357 g/mol	logS: -6.45119	SlogP: 5.41282	Reactive groups: 0

Topological Properties
Globularity: 0.0242228	Sterimol/B1: 2.41906	Sterimol/B2: 2.59644	Sterimol/B3: 4.01965
Sterimol/B4: 7.22359	Sterimol/L: 19.7559

Surface and Volume Properties
Accessible surface: 697.552	Positive charged surface: 421.284	Negative charged surface: 271.09	Volume: 396.25
Hydrophobic surface: 585.772	Hydrophilic surface: 111.78

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.