MMsINC Database Search


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

MMsINC code: MMs01876183

Type: Neutral
Formula: C₁₈H₂₂N₆O₄

SMILES:

O(C)c1cc(ccc1OC)\C=N\Nc1nc2N(C)C(=O)N(C)C(=O)c2n1CC

InChI:

InChI=1/C18H22N6O4/c1-6-24-14-15(22(2)18(26)23(3)16(14)25)20-17(24)21-19-10-11-7-8-12(27-4)13(9-11)28-5/h7-10H,6H2,1-5H3,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2321 kcal/mol

Physical Properties
Molecular Weight: 386.412 g/mol	logS: -3.34007	SlogP: 2.2744	Reactive groups: 0

Topological Properties
Globularity: 0.014024	Sterimol/B1: 2.03153	Sterimol/B2: 2.5553	Sterimol/B3: 3.63392
Sterimol/B4: 8.98581	Sterimol/L: 18.5467

Surface and Volume Properties
Accessible surface: 669.705	Positive charged surface: 533.59	Negative charged surface: 136.115	Volume: 358.5
Hydrophobic surface: 503.793	Hydrophilic surface: 165.912

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.