MMsINC Database Search


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

MMsINC code: MMs01823434

Type: Neutral
Formula: C₂₁H₂₈N₂O₄

SMILES:

O(C)c1cc2c(n(C)c(C)c2C(=O)CN2CCC(CC2)C(OCC)=O)cc1

InChI:

InChI=1/C21H28N2O4/c1-5-27-21(25)15-8-10-23(11-9-15)13-19(24)20-14(2)22(3)18-7-6-16(26-4)12-17(18)20/h6-7,12,15H,5,8-11,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1273 kcal/mol

Physical Properties
Molecular Weight: 372.465 g/mol	logS: -3.1796	SlogP: 3.31232	Reactive groups: 0

Topological Properties
Globularity: 0.0397382	Sterimol/B1: 2.41907	Sterimol/B2: 4.77493	Sterimol/B3: 5.17756
Sterimol/B4: 7.50527	Sterimol/L: 18.4919

Surface and Volume Properties
Accessible surface: 671.95	Positive charged surface: 501.934	Negative charged surface: 165.651	Volume: 372.875
Hydrophobic surface: 576.295	Hydrophilic surface: 95.655

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01823435
IBS-ZINC02283671