MMsINC Database Search


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

MMsINC code: MMs01664597

Type: Neutral
Formula: C₂₀H₂₄N₄O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC)COC(=O)c1ccccc1)CCCC

InChI:

InChI=1/C20H24N4O4/c1-3-5-12-24-17-16(18(25)22-20(24)27)23(11-4-2)15(21-17)13-28-19(26)14-9-7-6-8-10-14/h6-10H,3-5,11-13H2,1-2H3,(H,22,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.88387 kcal/mol

Physical Properties
Molecular Weight: 384.436 g/mol	logS: -4.34895	SlogP: 3.6528	Reactive groups: 0

Topological Properties
Globularity: 0.115974	Sterimol/B1: 2.40291	Sterimol/B2: 3.33277	Sterimol/B3: 5.1419
Sterimol/B4: 10.3163	Sterimol/L: 15.63

Surface and Volume Properties
Accessible surface: 669.983	Positive charged surface: 437.684	Negative charged surface: 232.299	Volume: 366
Hydrophobic surface: 461.341	Hydrophilic surface: 208.642

Pharmacophoric Properties
Hydrogen bond donors: 1	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.