MMsINC Database Search


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

MMsINC code: MMs00249229

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O(CC)c1cc2C=C(CN(C(=O)c3ccccc3C)CCO)C(=O)Nc2cc1

InChI:

InChI=1/C22H24N2O4/c1-3-28-18-8-9-20-16(13-18)12-17(21(26)23-20)14-24(10-11-25)22(27)19-7-5-4-6-15(19)2/h4-9,12-13,25H,3,10-11,14H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2264 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -4.70823	SlogP: 2.86392	Reactive groups: 0

Topological Properties
Globularity: 0.0885393	Sterimol/B1: 2.4302	Sterimol/B2: 3.69867	Sterimol/B3: 5.21975
Sterimol/B4: 7.41517	Sterimol/L: 17.7904

Surface and Volume Properties
Accessible surface: 646.147	Positive charged surface: 441.743	Negative charged surface: 204.404	Volume: 369.75
Hydrophobic surface: 510.214	Hydrophilic surface: 135.933

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.