MMsINC Database Search


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

MMsINC code: MMs01365512

Type: Neutral
Formula: C₁₇H₂₂N₄O₄

SMILES:

O=C1N(CC(=O)NC(=O)NC(C)(C)C)C(=O)NC1(C)c1ccccc1

InChI:

InChI=1/C17H22N4O4/c1-16(2,3)19-14(24)18-12(22)10-21-13(23)17(4,20-15(21)25)11-8-6-5-7-9-11/h5-9H,10H2,1-4H3,(H,20,25)(H2,18,19,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6139 kcal/mol

Physical Properties
Molecular Weight: 346.387 g/mol	logS: -3.51233	SlogP: 1.3894	Reactive groups: 0

Topological Properties
Globularity: 0.0583564	Sterimol/B1: 2.22446	Sterimol/B2: 2.31946	Sterimol/B3: 5.80705
Sterimol/B4: 5.82368	Sterimol/L: 18.8505

Surface and Volume Properties
Accessible surface: 602.524	Positive charged surface: 371.551	Negative charged surface: 230.973	Volume: 326.375
Hydrophobic surface: 371.5	Hydrophilic surface: 231.024

Pharmacophoric Properties
Hydrogen bond donors: 3	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.