MMsINC Database Search


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

MMsINC code: MMs01479665

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C(=O)N(C)C)C(=O)NC12CCCC2

InChI:

InChI=1/C18H22N4O4/c1-21(2)15(24)12-5-7-13(8-6-12)19-14(23)11-22-16(25)18(20-17(22)26)9-3-4-10-18/h5-8H,3-4,9-11H2,1-2H3,(H,19,23)(H,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0458 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -3.02698	SlogP: 1.1915	Reactive groups: 0

Topological Properties
Globularity: 0.0632349	Sterimol/B1: 2.47711	Sterimol/B2: 3.52222	Sterimol/B3: 4.9921
Sterimol/B4: 6.4557	Sterimol/L: 18.6604

Surface and Volume Properties
Accessible surface: 619.227	Positive charged surface: 439.108	Negative charged surface: 180.119	Volume: 332.375
Hydrophobic surface: 453.008	Hydrophilic surface: 166.219

Pharmacophoric Properties
Hydrogen bond donors: 2	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.