MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01861278

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.775 kcal/mol

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

Topological Properties
Globularity: 0.0922343	Sterimol/B1: 2.29666	Sterimol/B2: 2.58516	Sterimol/B3: 5.77773
Sterimol/B4: 12.0734	Sterimol/L: 15.916

Surface and Volume Properties
Accessible surface: 668.044	Positive charged surface: 486.176	Negative charged surface: 181.869	Volume: 346.75
Hydrophobic surface: 526.8	Hydrophilic surface: 141.244

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.