MMsINC Database Search


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

MMsINC code: MMs02961201

Type: Neutral
Formula: C₂₄H₂₆N₂O₄

SMILES:

O(C)c1cc(NC(=O)CCn2c(cc(C(OCC)=O)c2C)-c2ccccc2)ccc1

InChI:

InChI=1/C24H26N2O4/c1-4-30-24(28)21-16-22(18-9-6-5-7-10-18)26(17(21)2)14-13-23(27)25-19-11-8-12-20(15-19)29-3/h5-12,15-16H,4,13-14H2,1-3H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.814 kcal/mol

Physical Properties
Molecular Weight: 406.482 g/mol	logS: -5.06835	SlogP: 4.94402	Reactive groups: 0

Topological Properties
Globularity: 0.028618	Sterimol/B1: 2.47478	Sterimol/B2: 3.19434	Sterimol/B3: 4.54848
Sterimol/B4: 9.08182	Sterimol/L: 21.6689

Surface and Volume Properties
Accessible surface: 730.174	Positive charged surface: 472.698	Negative charged surface: 257.476	Volume: 403.25
Hydrophobic surface: 615.419	Hydrophilic surface: 114.755

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: no related molecules available.