MMsINC Database Search


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

MMsINC code: MMs03116025

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(C(=O)C=1C(=N\C(=C/c2[nH]c(C)c(C(OCC)=O)c2C)\C=1C)C)CC

InChI:

InChI=1/C19H24N2O4/c1-7-24-18(22)16-10(3)14(20-12(16)5)9-15-11(4)17(13(6)21-15)19(23)25-8-2/h9,20H,7-8H2,1-6H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.915 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.55881	SlogP: 3.50324	Reactive groups: 0

Topological Properties
Globularity: 0.0266009	Sterimol/B1: 2.07019	Sterimol/B2: 4.4719	Sterimol/B3: 5.10592
Sterimol/B4: 5.28776	Sterimol/L: 20.7348

Surface and Volume Properties
Accessible surface: 662.185	Positive charged surface: 438.496	Negative charged surface: 223.69	Volume: 344.125
Hydrophobic surface: 530.841	Hydrophilic surface: 131.344

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs03116026
PUBCHEM-ZINC04353518