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MMsINC code: MMs00279277

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

OCCNc1nc(nc2c1cccc2)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C20H23N5O/c26-15-10-21-19-17-8-4-5-9-18(17)22-20(23-19)25-13-11-24(12-14-25)16-6-2-1-3-7-16/h1-9,26H,10-15H2,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.619 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -4.43934	SlogP: 2.3606	Reactive groups: 0

Topological Properties
Globularity: 0.0366933	Sterimol/B1: 3.15798	Sterimol/B2: 3.48672	Sterimol/B3: 5.50847
Sterimol/B4: 6.87571	Sterimol/L: 17.5501

Surface and Volume Properties
Accessible surface: 629.339	Positive charged surface: 438.73	Negative charged surface: 185.249	Volume: 341.875
Hydrophobic surface: 512.247	Hydrophilic surface: 117.092

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.