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MMsINC code: MMs00839831

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(Nc1c2c(nc(CC)c1C)cccc2)CN(Cc1ccccc1)C

InChI:

InChI=1/C22H25N3O/c1-4-19-16(2)22(18-12-8-9-13-20(18)23-19)24-21(26)15-25(3)14-17-10-6-5-7-11-17/h5-13H,4,14-15H2,1-3H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.893 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.51693	SlogP: 4.44249	Reactive groups: 0

Topological Properties
Globularity: 0.0663951	Sterimol/B1: 2.47416	Sterimol/B2: 3.71419	Sterimol/B3: 3.73157
Sterimol/B4: 9.29036	Sterimol/L: 16.913

Surface and Volume Properties
Accessible surface: 634.309	Positive charged surface: 410.084	Negative charged surface: 219.352	Volume: 358.375
Hydrophobic surface: 554.543	Hydrophilic surface: 79.766

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

MMs00839832
CHEMDIV-ZINC00207585