MMsINC Database Search


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

MMsINC code: MMs01134056

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

o1nc(nc1-c1ccccc1)CC(=O)N1CC(N(CC1)C(=O)C(C)C)C

InChI:

InChI=1/C19H24N4O3/c1-13(2)19(25)23-10-9-22(12-14(23)3)17(24)11-16-20-18(26-21-16)15-7-5-4-6-8-15/h4-8,13-14H,9-12H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.352 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -4.23887	SlogP: 1.99437	Reactive groups: 0

Topological Properties
Globularity: 0.059704	Sterimol/B1: 2.33031	Sterimol/B2: 3.25944	Sterimol/B3: 5.07968
Sterimol/B4: 6.9129	Sterimol/L: 19.68

Surface and Volume Properties
Accessible surface: 628.406	Positive charged surface: 408.447	Negative charged surface: 219.959	Volume: 342.75
Hydrophobic surface: 480.558	Hydrophilic surface: 147.848

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.