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MMsINC code: MMs02126478

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(NC1CCN(CC1)CCc1c2c([nH]c1)cccc2)c1ccccc1

InChI:

InChI=1/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6315 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.10055	SlogP: 3.60477	Reactive groups: 0

Topological Properties
Globularity: 0.02921	Sterimol/B1: 2.4549	Sterimol/B2: 4.31106	Sterimol/B3: 4.68252
Sterimol/B4: 4.75202	Sterimol/L: 20.9399

Surface and Volume Properties
Accessible surface: 646.829	Positive charged surface: 414.273	Negative charged surface: 228.006	Volume: 356.875
Hydrophobic surface: 563.932	Hydrophilic surface: 82.897

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

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Ions/Tautomers related molecules

MMs02126479
MAYBRIDGE-ZINC00001567