MMsINC Database Search


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MMsINC code: MMs02671286

Type: Neutral
Formula: C₁₄H₂₀N₄O₄

SMILES:

O(C)c1cc2c(nc(nc2N)N(CCO)CCO)cc1OC

InChI:

InChI=1/C14H20N4O4/c1-21-11-7-9-10(8-12(11)22-2)16-14(17-13(9)15)18(3-5-19)4-6-20/h7-8,19-20H,3-6H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7338 kcal/mol

Physical Properties
Molecular Weight: 308.338 g/mol	logS: -2.39139	SlogP: 0.0202	Reactive groups: 0

Topological Properties
Globularity: 0.0848063	Sterimol/B1: 3.38515	Sterimol/B2: 3.8198	Sterimol/B3: 4.37142
Sterimol/B4: 7.4273	Sterimol/L: 14.3096

Surface and Volume Properties
Accessible surface: 559.218	Positive charged surface: 479.793	Negative charged surface: 73.1727	Volume: 286.25
Hydrophobic surface: 359.491	Hydrophilic surface: 199.727

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.