MMsINC Database Search


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MMsINC code: MMs02033189

Type: Neutral
Formula: C₂₂H₂₄N₆O₂

SMILES:

O(C)c1cc(OC)ccc1Nc1nc(Nc2ccc(cc2C)C)c2c(n1)n(nc2)C

InChI:

InChI=1/C22H24N6O2/c1-13-6-8-17(14(2)10-13)24-20-16-12-23-28(3)21(16)27-22(26-20)25-18-9-7-15(29-4)11-19(18)30-5/h6-12H,1-5H3,(H2,24,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.013 kcal/mol

Physical Properties
Molecular Weight: 404.474 g/mol	logS: -6.11776	SlogP: 4.84374	Reactive groups: 0

Topological Properties
Globularity: 0.0463644	Sterimol/B1: 2.66903	Sterimol/B2: 3.16174	Sterimol/B3: 4.43728
Sterimol/B4: 9.88877	Sterimol/L: 18.3536

Surface and Volume Properties
Accessible surface: 695.352	Positive charged surface: 527.813	Negative charged surface: 161.722	Volume: 390.25
Hydrophobic surface: 614.931	Hydrophilic surface: 80.421

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.