MMsINC Database Search


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MMsINC code: MMs01864942

Type: Neutral
Formula: C₂₂H₁₉N₅O₂

SMILES:

O(C)c1cc(OC)ccc1-c1c2c(nc(N)c1C#N)n(nc2C)-c1ccccc1

InChI:

InChI=1/C22H19N5O2/c1-13-19-20(16-10-9-15(28-2)11-18(16)29-3)17(12-23)21(24)25-22(19)27(26-13)14-7-5-4-6-8-14/h4-11H,1-3H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.185 kcal/mol

Physical Properties
Molecular Weight: 385.427 g/mol	logS: -6.58799	SlogP: 3.867	Reactive groups: 0

Topological Properties
Globularity: 0.123825	Sterimol/B1: 2.52095	Sterimol/B2: 4.34711	Sterimol/B3: 4.93348
Sterimol/B4: 8.1075	Sterimol/L: 18.3997

Surface and Volume Properties
Accessible surface: 641.629	Positive charged surface: 424.348	Negative charged surface: 214.225	Volume: 366
Hydrophobic surface: 491.558	Hydrophilic surface: 150.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.