MMsINC Database Search


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MMsINC code: MMs00573406

Type: Neutral
Formula: C₂₀H₂₂N₆O

SMILES:

O(C)c1cc2c(nc(nc2C)N2CN(CN=C2N)Cc2ccccc2)cc1

InChI:

InChI=1/C20H22N6O/c1-14-17-10-16(27-2)8-9-18(17)24-20(23-14)26-13-25(12-22-19(26)21)11-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3,(H2,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9397 kcal/mol

Physical Properties
Molecular Weight: 362.437 g/mol	logS: -4.46364	SlogP: 2.76512	Reactive groups: 0

Topological Properties
Globularity: 0.0684497	Sterimol/B1: 2.08302	Sterimol/B2: 2.9367	Sterimol/B3: 5.64363
Sterimol/B4: 8.0963	Sterimol/L: 19.5643

Surface and Volume Properties
Accessible surface: 634.41	Positive charged surface: 446.818	Negative charged surface: 181.907	Volume: 351.25
Hydrophobic surface: 504.328	Hydrophilic surface: 130.082

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.