MMsINC Database Search


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MMsINC code: MMs01024470

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O(C)c1c(OC)cc(Nc2ncnc(Nc3ccc(cc3)C)c2)cc1OC

InChI:

InChI=1/C20H22N4O3/c1-13-5-7-14(8-6-13)23-18-11-19(22-12-21-18)24-15-9-16(25-2)20(27-4)17(10-15)26-3/h5-12H,1-4H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.18 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.77596	SlogP: 4.29802	Reactive groups: 0

Topological Properties
Globularity: 0.0283346	Sterimol/B1: 2.91864	Sterimol/B2: 3.86665	Sterimol/B3: 4.93693
Sterimol/B4: 5.85964	Sterimol/L: 19.8074

Surface and Volume Properties
Accessible surface: 660.091	Positive charged surface: 509.707	Negative charged surface: 150.384	Volume: 355.25
Hydrophobic surface: 554.276	Hydrophilic surface: 105.815

Pharmacophoric Properties
Hydrogen bond donors: 2	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.