MMsINC Database Search


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MMsINC code: MMs01920536

Type: Neutral
Formula: C₂₂H₂₃N₅O

SMILES:

O=C(Nc1cc(ccc1)C)c1c2nc3c(nc2n(CC(C)C)c1N)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.569 kcal/mol

Physical Properties
Molecular Weight: 373.46 g/mol	logS: -5.75321	SlogP: 4.64982	Reactive groups: 0

Topological Properties
Globularity: 0.071008	Sterimol/B1: 2.43335	Sterimol/B2: 5.28798	Sterimol/B3: 5.31458
Sterimol/B4: 8.34986	Sterimol/L: 16.2698

Surface and Volume Properties
Accessible surface: 658.451	Positive charged surface: 410.678	Negative charged surface: 247.773	Volume: 367.625
Hydrophobic surface: 508.185	Hydrophilic surface: 150.266

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.