MMsINC Database Search


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MMsINC code: MMs00195677

Type: Neutral
Formula: C₁₈H₂₂N₆O₄

SMILES:

O1CCN(CC1)c1nc(nc(n1)Nc1cc2OCOc2cc1)N1CCOCC1

InChI:

InChI=1/C18H22N6O4/c1-2-14-15(28-12-27-14)11-13(1)19-16-20-17(23-3-7-25-8-4-23)22-18(21-16)24-5-9-26-10-6-24/h1-2,11H,3-10,12H2,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.864 kcal/mol

Physical Properties
Molecular Weight: 386.412 g/mol	logS: -4.26862	SlogP: 1.0171	Reactive groups: 0

Topological Properties
Globularity: 0.0762325	Sterimol/B1: 2.1586	Sterimol/B2: 2.25054	Sterimol/B3: 4.87898
Sterimol/B4: 9.68845	Sterimol/L: 16.1802

Surface and Volume Properties
Accessible surface: 625.383	Positive charged surface: 518.931	Negative charged surface: 106.452	Volume: 345.875
Hydrophobic surface: 470.596	Hydrophilic surface: 154.787

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: 0

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Ions/Tautomers related molecules: no related molecules available.