MMsINC Database Search


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MMsINC code: MMs01806906

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

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

InChI:

InChI=1/C18H22N4O4/c1-11(10-25-3)26-18(23)14-15-17(22(16(14)19)8-9-24-2)21-13-7-5-4-6-12(13)20-15/h4-7,11H,8-10,19H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.985 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -3.57277	SlogP: 2.2712	Reactive groups: 0

Topological Properties
Globularity: 0.137553	Sterimol/B1: 3.82115	Sterimol/B2: 5.32986	Sterimol/B3: 5.71076
Sterimol/B4: 8.54414	Sterimol/L: 14.5376

Surface and Volume Properties
Accessible surface: 657.178	Positive charged surface: 487.874	Negative charged surface: 169.304	Volume: 342.375
Hydrophobic surface: 518.591	Hydrophilic surface: 138.587

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.