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MMsINC code: MMs01829778

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(NCCCCC)c1c2nc3c(nc2n(c1N)-c1ccccc1)cccc3

InChI:

InChI=1/C22H23N5O/c1-2-3-9-14-24-22(28)18-19-21(26-17-13-8-7-12-16(17)25-19)27(20(18)23)15-10-5-4-6-11-15/h4-8,10-13H,2-3,9,14,23H2,1H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.444 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -6.10796	SlogP: 4.0759	Reactive groups: 0

Topological Properties
Globularity: 0.0480713	Sterimol/B1: 3.13562	Sterimol/B2: 4.82359	Sterimol/B3: 5.75373
Sterimol/B4: 7.96472	Sterimol/L: 18.3084

Surface and Volume Properties
Accessible surface: 692.642	Positive charged surface: 441.684	Negative charged surface: 250.959	Volume: 369.375
Hydrophobic surface: 545.27	Hydrophilic surface: 147.372

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.