MMsINC Database Search


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MMsINC code: MMs03517625

Type: Neutral
Formula: C₂₂H₂₀N₅O₂+

SMILES:

O(C)c1cc(OC)ccc1-c1c2c([n+]([nH]c2C)-c2ccccc2)nc(N)c1C#N

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,(H2,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.281 kcal/mol

Physical Properties
Molecular Weight: 386.435 g/mol	logS: -6.5636	SlogP: 3.2861	Reactive groups: 0

Topological Properties
Globularity: 0.125837	Sterimol/B1: 2.51726	Sterimol/B2: 4.40521	Sterimol/B3: 4.83374
Sterimol/B4: 8.09928	Sterimol/L: 18.4645

Surface and Volume Properties
Accessible surface: 649.911	Positive charged surface: 440.765	Negative charged surface: 205.84	Volume: 369.125
Hydrophobic surface: 471.707	Hydrophilic surface: 178.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 3
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.