MMsINC Database Search


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

MMsINC code: MMs01499862

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(C(=O)c1ccccc1NC(=O)c1ccccc1)CC(=O)N1CCCCC1

InChI:

InChI=1/C21H22N2O4/c24-19(23-13-7-2-8-14-23)15-27-21(26)17-11-5-6-12-18(17)22-20(25)16-9-3-1-4-10-16/h1,3-6,9-12H,2,7-8,13-15H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3204 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.55733	SlogP: 3.1082	Reactive groups: 0

Topological Properties
Globularity: 0.0215401	Sterimol/B1: 2.52832	Sterimol/B2: 3.013	Sterimol/B3: 3.07961
Sterimol/B4: 11.0002	Sterimol/L: 17.8064

Surface and Volume Properties
Accessible surface: 645.042	Positive charged surface: 416.514	Negative charged surface: 228.527	Volume: 351.5
Hydrophobic surface: 557.99	Hydrophilic surface: 87.052

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.