MMsINC Database Search


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

MMsINC code: MMs01490089

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

O(CC)c1ccc(cc1COC(=O)c1c(n(nc1C)Cc1ccccc1)C)C(=O)C

InChI:

InChI=1/C24H26N2O4/c1-5-29-22-12-11-20(18(4)27)13-21(22)15-30-24(28)23-16(2)25-26(17(23)3)14-19-9-7-6-8-10-19/h6-13H,5,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.756 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -4.9491	SlogP: 5.03934	Reactive groups: 0

Topological Properties
Globularity: 0.105735	Sterimol/B1: 2.60969	Sterimol/B2: 3.20046	Sterimol/B3: 6.12339
Sterimol/B4: 9.55516	Sterimol/L: 17.7221

Surface and Volume Properties
Accessible surface: 743.938	Positive charged surface: 452.458	Negative charged surface: 291.48	Volume: 404
Hydrophobic surface: 620.516	Hydrophilic surface: 123.422

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.