MMsINC Database Search


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

MMsINC code: MMs01942592

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(C)c1ccc(Nc2ncnc3n(CCO)c(C)c(c23)C)cc1

InChI:

InChI=1/C17H20N4O2/c1-11-12(2)21(8-9-22)17-15(11)16(18-10-19-17)20-13-4-6-14(23-3)7-5-13/h4-7,10,22H,8-9H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7936 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.96199	SlogP: 3.05904	Reactive groups: 0

Topological Properties
Globularity: 0.0350569	Sterimol/B1: 2.10878	Sterimol/B2: 2.63195	Sterimol/B3: 3.33434
Sterimol/B4: 7.61352	Sterimol/L: 17.6394

Surface and Volume Properties
Accessible surface: 567.78	Positive charged surface: 413.896	Negative charged surface: 148.582	Volume: 306
Hydrophobic surface: 444.925	Hydrophilic surface: 122.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.