MMsINC Database Search


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

MMsINC code: MMs01990427

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

OC(=O)CCCC(=O)N1CCN(CC1)c1ccc(cc1)Cc1ccccc1

InChI:

InChI=1/C22H26N2O3/c25-21(7-4-8-22(26)27)24-15-13-23(14-16-24)20-11-9-19(10-12-20)17-18-5-2-1-3-6-18/h1-3,5-6,9-12H,4,7-8,13-17H2,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.706 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -3.60554	SlogP: 3.18087	Reactive groups: 0

Topological Properties
Globularity: 0.0386688	Sterimol/B1: 2.72181	Sterimol/B2: 3.74094	Sterimol/B3: 4.46457
Sterimol/B4: 5.04964	Sterimol/L: 22.2112

Surface and Volume Properties
Accessible surface: 667.792	Positive charged surface: 447.19	Negative charged surface: 220.602	Volume: 365.875
Hydrophobic surface: 524.808	Hydrophilic surface: 142.984

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01990428
IFLAB-ZINC02457311