MMsINC Database Search


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

MMsINC code: MMs00261269

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C21H24N2O4/c1-3-12-26-21(25)16-8-10-18(11-9-16)27-14-17(24)13-23-15(2)22-19-6-4-5-7-20(19)23/h4-11,17,24H,3,12-14H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.256 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.24377	SlogP: 3.61782	Reactive groups: 0

Topological Properties
Globularity: 0.0512712	Sterimol/B1: 2.50858	Sterimol/B2: 5.06152	Sterimol/B3: 5.49457
Sterimol/B4: 6.38793	Sterimol/L: 21.6944

Surface and Volume Properties
Accessible surface: 683.482	Positive charged surface: 433.972	Negative charged surface: 249.51	Volume: 363
Hydrophobic surface: 559.673	Hydrophilic surface: 123.809

Pharmacophoric Properties
Hydrogen bond donors: 1	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.