MMsINC Database Search


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

MMsINC code: MMs01024459

Type: Neutral
Formula: C₂₀H₂₂N₆O

SMILES:

O(C)c1ccc(Nc2ncnc(N3CCN(CC3)c3ncccc3)c2)cc1

InChI:

InChI=1/C20H22N6O/c1-27-17-7-5-16(6-8-17)24-18-14-20(23-15-22-18)26-12-10-25(11-13-26)19-4-2-3-9-21-19/h2-9,14-15H,10-13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.747 kcal/mol

Physical Properties
Molecular Weight: 362.437 g/mol	logS: -3.43208	SlogP: 2.9504	Reactive groups: 0

Topological Properties
Globularity: 0.0144957	Sterimol/B1: 2.6358	Sterimol/B2: 3.07628	Sterimol/B3: 3.4274
Sterimol/B4: 4.96857	Sterimol/L: 22.6094

Surface and Volume Properties
Accessible surface: 645.14	Positive charged surface: 493.37	Negative charged surface: 151.77	Volume: 350.75
Hydrophobic surface: 530.587	Hydrophilic surface: 114.553

Pharmacophoric Properties
Hydrogen bond donors: 1	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.