MMsINC Database Search


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

MMsINC code: MMs02417307

Type: Neutral
Formula: C₂₂H₂₈N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NCCCCCCNC(OCc1ccccc1)=O

InChI:

InChI=1/C22H28N2O4/c25-21(27-17-19-11-5-3-6-12-19)23-15-9-1-2-10-16-24-22(26)28-18-20-13-7-4-8-14-20/h3-8,11-14H,1-2,9-10,15-18H2,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.5006 kcal/mol

Physical Properties
Molecular Weight: 384.476 g/mol	logS: -4.4322	SlogP: 4.9324	Reactive groups: 0

Topological Properties
Globularity: 0.0193182	Sterimol/B1: 2.78624	Sterimol/B2: 3.6172	Sterimol/B3: 3.62563
Sterimol/B4: 5.10294	Sterimol/L: 27.4803

Surface and Volume Properties
Accessible surface: 777.78	Positive charged surface: 516.918	Negative charged surface: 260.862	Volume: 389.875
Hydrophobic surface: 636.365	Hydrophilic surface: 141.415

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.