MMsINC Database Search


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MMsINC code: MMs01844159

Type: Neutral
Formula: C₁₇H₂₀N₄O₄

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCOC)c1N)cccc3)CCOC

InChI:

InChI=1/C17H20N4O4/c1-23-8-7-21-15(18)13(17(22)25-10-9-24-2)14-16(21)20-12-6-4-3-5-11(12)19-14/h3-6H,7-10,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8203 kcal/mol

Physical Properties
Molecular Weight: 344.371 g/mol	logS: -3.24556	SlogP: 1.8827	Reactive groups: 0

Topological Properties
Globularity: 0.135924	Sterimol/B1: 2.36797	Sterimol/B2: 2.87227	Sterimol/B3: 5.68179
Sterimol/B4: 12.0608	Sterimol/L: 15.3563

Surface and Volume Properties
Accessible surface: 637.547	Positive charged surface: 478.953	Negative charged surface: 158.593	Volume: 323
Hydrophobic surface: 503.452	Hydrophilic surface: 134.095

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.