MMsINC Database Search


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MMsINC code: MMs01884839

Type: Neutral
Formula: C₁₉H₂₄N₄O₄

SMILES:

O(C(=O)c1c2nc3c(nc2n(CCCOC)c1N)cccc3)C(COC)C

InChI:

InChI=1/C19H24N4O4/c1-12(11-26-3)27-19(24)15-16-18(23(17(15)20)9-6-10-25-2)22-14-8-5-4-7-13(14)21-16/h4-5,7-8,12H,6,9-11,20H2,1-3H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.028 kcal/mol

Physical Properties
Molecular Weight: 372.425 g/mol	logS: -3.77454	SlogP: 2.6613	Reactive groups: 0

Topological Properties
Globularity: 0.117584	Sterimol/B1: 3.85909	Sterimol/B2: 5.29465	Sterimol/B3: 6.30513
Sterimol/B4: 7.72489	Sterimol/L: 16.0501

Surface and Volume Properties
Accessible surface: 684.46	Positive charged surface: 513.59	Negative charged surface: 170.87	Volume: 360
Hydrophobic surface: 545.174	Hydrophilic surface: 139.286

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.