MMsINC Database Search


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

MMsINC code: MMs02334131

Type: Neutral
Formula: C₂₂H₂₈N₂O₂

SMILES:

O=C(NCC(C)C)c1ccccc1-c1cc(ccc1)C(=O)NCC(C)C

InChI:

InChI=1/C22H28N2O2/c1-15(2)13-23-21(25)18-9-7-8-17(12-18)19-10-5-6-11-20(19)22(26)24-14-16(3)4/h5-12,15-16H,13-14H2,1-4H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2175 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -5.56502	SlogP: 4.1252	Reactive groups: 0

Topological Properties
Globularity: 0.0687921	Sterimol/B1: 3.07787	Sterimol/B2: 4.70535	Sterimol/B3: 5.68115
Sterimol/B4: 7.75442	Sterimol/L: 16.7269

Surface and Volume Properties
Accessible surface: 669.891	Positive charged surface: 434.723	Negative charged surface: 232.279	Volume: 368.875
Hydrophobic surface: 531.022	Hydrophilic surface: 138.869

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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.