MMsINC Database Search


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MMsINC code: MMs01861277

Type: Neutral
Formula: C₁₉H₂₂N₄O₄

SMILES:

O1CCCC1COC(=O)c1c2nc3c(nc2n(CCOC)c1N)cccc3

InChI:

InChI=1/C19H22N4O4/c1-25-10-8-23-17(20)15(19(24)27-11-12-5-4-9-26-12)16-18(23)22-14-7-3-2-6-13(14)21-16/h2-3,6-7,12H,4-5,8-11,20H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.907 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -3.79794	SlogP: 2.4153	Reactive groups: 0

Topological Properties
Globularity: 0.101155	Sterimol/B1: 2.12861	Sterimol/B2: 2.37418	Sterimol/B3: 6.22026
Sterimol/B4: 11.6641	Sterimol/L: 16.2517

Surface and Volume Properties
Accessible surface: 666.002	Positive charged surface: 484.148	Negative charged surface: 181.854	Volume: 347.75
Hydrophobic surface: 525.109	Hydrophilic surface: 140.893

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.