MMsINC Database Search


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MMsINC code: MMs00415755

Type: Neutral
Formula: C₂₂H₂₄N₆O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1nc(nc2n(nnc12)Cc1ccccc1)C

InChI:

InChI=1/C22H24N6O3/c1-14-24-21(23-12-16-10-17(29-2)20(31-4)18(11-16)30-3)19-22(25-14)28(27-26-19)13-15-8-6-5-7-9-15/h5-11H,12-13H2,1-4H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.431 kcal/mol

Physical Properties
Molecular Weight: 420.473 g/mol	logS: -4.50498	SlogP: 3.74872	Reactive groups: 0

Topological Properties
Globularity: 0.0968563	Sterimol/B1: 2.20804	Sterimol/B2: 2.34101	Sterimol/B3: 7.43263
Sterimol/B4: 8.64917	Sterimol/L: 19.5635

Surface and Volume Properties
Accessible surface: 736.583	Positive charged surface: 547.875	Negative charged surface: 188.709	Volume: 397.875
Hydrophobic surface: 610.495	Hydrophilic surface: 126.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.