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MMsINC code: MMs00604153

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(Nc1nc2c(n1Cc1ccccc1C)cccc2)C1CCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3717 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -6.59876	SlogP: 5.17822	Reactive groups: 0

Topological Properties
Globularity: 0.0798838	Sterimol/B1: 3.11666	Sterimol/B2: 4.10563	Sterimol/B3: 4.79237
Sterimol/B4: 7.48049	Sterimol/L: 15.6082

Surface and Volume Properties
Accessible surface: 608.645	Positive charged surface: 392.715	Negative charged surface: 215.931	Volume: 355.875
Hydrophobic surface: 545.408	Hydrophilic surface: 63.237

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: 1

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Ions/Tautomers related molecules: no related molecules available.