MMsINC Database Search


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

MMsINC code: MMs00416920

Type: Neutral
Formula: C₁₇H₂₂N₆O

SMILES:

O(CCNc1nc(nc2n(nnc12)Cc1ccccc1)CCC)C

InChI:

InChI=1/C17H22N6O/c1-3-7-14-19-16(18-10-11-24-2)15-17(20-14)23(22-21-15)12-13-8-5-4-6-9-13/h4-6,8-9H,3,7,10-12H2,1-2H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1731 kcal/mol

Physical Properties
Molecular Weight: 326.404 g/mol	logS: -3.44557	SlogP: 2.54677	Reactive groups: 0

Topological Properties
Globularity: 0.112414	Sterimol/B1: 1.97164	Sterimol/B2: 3.64896	Sterimol/B3: 4.55641
Sterimol/B4: 10.1656	Sterimol/L: 15.9457

Surface and Volume Properties
Accessible surface: 622.181	Positive charged surface: 451.057	Negative charged surface: 171.124	Volume: 326
Hydrophobic surface: 492.625	Hydrophilic surface: 129.556

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.