MMsINC Database Search


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

MMsINC code: MMs02292097

Type: Neutral
Formula: C₁₈H₂₂N₈O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)C)CCc1nc2N(C)C(=O)N(C)C(=O)c2n1C)C

InChI:

InChI=1/C18H22N8O4/c1-21-9(19-13-11(21)15(27)25(5)17(29)23(13)3)7-8-10-20-14-12(22(10)2)16(28)26(6)18(30)24(14)4/h7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-29.4502 kcal/mol

Physical Properties
Molecular Weight: 414.426 g/mol	logS: -1.51982	SlogP: 0.94074	Reactive groups: 0

Topological Properties
Globularity: 0.0162994	Sterimol/B1: 2.38859	Sterimol/B2: 2.50686	Sterimol/B3: 3.11856
Sterimol/B4: 7.37737	Sterimol/L: 19.5441

Surface and Volume Properties
Accessible surface: 662.085	Positive charged surface: 552.214	Negative charged surface: 109.871	Volume: 367.375
Hydrophobic surface: 484.638	Hydrophilic surface: 177.447

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.