MMsINC Database Search


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

MMsINC code: MMs02815352

Type: Neutral
Formula: C₁₆H₂₇N₅O₂

SMILES:

O(CC(CCCC)CC)CC(O)Cn1c2ncnc(N)c2nc1

InChI:

InChI=1/C16H27N5O2/c1-3-5-6-12(4-2)8-23-9-13(22)7-21-11-20-14-15(17)18-10-19-16(14)21/h10-13,22H,3-9H2,1-2H3,(H2,17,18,19)/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6541 kcal/mol

Physical Properties
Molecular Weight: 321.425 g/mol	logS: -4.12982	SlogP: 2.2688	Reactive groups: 0

Topological Properties
Globularity: 0.0689941	Sterimol/B1: 1.969	Sterimol/B2: 3.97351	Sterimol/B3: 4.1788
Sterimol/B4: 8.38	Sterimol/L: 18.7339

Surface and Volume Properties
Accessible surface: 636.995	Positive charged surface: 509.669	Negative charged surface: 127.326	Volume: 328.25
Hydrophobic surface: 396.72	Hydrophilic surface: 240.275

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.