MMsINC Database Search


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

MMsINC code: MMs01923583

Type: Neutral
Formula: C₁₈H₂₄N₆O₂

SMILES:

O=[N+]([O-])c1c(nc(nc1N)NCc1ccc(cc1)C)N1CCC(CC1)C

InChI:

InChI=1/C18H24N6O2/c1-12-3-5-14(6-4-12)11-20-18-21-16(19)15(24(25)26)17(22-18)23-9-7-13(2)8-10-23/h3-6,13H,7-11H2,1-2H3,(H3,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2996 kcal/mol

Physical Properties
Molecular Weight: 356.43 g/mol	logS: -5.25817	SlogP: 3.39022	Reactive groups: 0

Topological Properties
Globularity: 0.0625005	Sterimol/B1: 2.82157	Sterimol/B2: 3.62437	Sterimol/B3: 3.62463
Sterimol/B4: 8.65453	Sterimol/L: 18.0787

Surface and Volume Properties
Accessible surface: 641.816	Positive charged surface: 436.54	Negative charged surface: 205.277	Volume: 342.125
Hydrophobic surface: 433.028	Hydrophilic surface: 208.788

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.