MMsINC Database Search


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

MMsINC code: MMs01312252

Type: Neutral
Formula: C₂₂H₂₈N₂O₅

SMILES:

O(C)c1cccc(OC)c1C(OCC(=O)Nc1ccc(N(C(C)C)CC)cc1)=O

InChI:

InChI=1/C22H28N2O5/c1-6-24(15(2)3)17-12-10-16(11-13-17)23-20(25)14-29-22(26)21-18(27-4)8-7-9-19(21)28-5/h7-13,15H,6,14H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.852 kcal/mol

Physical Properties
Molecular Weight: 400.475 g/mol	logS: -4.77284	SlogP: 3.734	Reactive groups: 0

Topological Properties
Globularity: 0.061752	Sterimol/B1: 2.50606	Sterimol/B2: 3.52828	Sterimol/B3: 5.47011
Sterimol/B4: 8.13277	Sterimol/L: 19.7709

Surface and Volume Properties
Accessible surface: 726.308	Positive charged surface: 514.159	Negative charged surface: 212.149	Volume: 393.25
Hydrophobic surface: 570.025	Hydrophilic surface: 156.283

Pharmacophoric Properties
Hydrogen bond donors: 1	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.