MMsINC Database Search


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

MMsINC code: MMs01663579

Type: Neutral
Formula: C₂₂H₂₆N₂O₄

SMILES:

O1C(CN(CC1C)C(=O)COc1ccccc1C(=O)NCc1ccccc1)C

InChI:

InChI=1/C22H26N2O4/c1-16-13-24(14-17(2)28-16)21(25)15-27-20-11-7-6-10-19(20)22(26)23-12-18-8-4-3-5-9-18/h3-11,16-17H,12-15H2,1-2H3,(H,23,26)/t16-,17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.251 kcal/mol

Physical Properties
Molecular Weight: 382.46 g/mol	logS: -4.36177	SlogP: 2.8976	Reactive groups: 0

Topological Properties
Globularity: 0.0296358	Sterimol/B1: 2.39232	Sterimol/B2: 3.59906	Sterimol/B3: 3.77823
Sterimol/B4: 9.55693	Sterimol/L: 20.1239

Surface and Volume Properties
Accessible surface: 700.471	Positive charged surface: 462.1	Negative charged surface: 238.371	Volume: 377.25
Hydrophobic surface: 577.759	Hydrophilic surface: 122.712

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.