MMsINC Database Search


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

MMsINC code: MMs00895447

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1ccc(cc1)C)CCc1ccc(cc1)C

InChI:

InChI=1/C22H26N2O2/c1-16-3-7-18(8-4-16)11-12-24-15-20(13-21(24)25)22(26)23-14-19-9-5-17(2)6-10-19/h3-10,20H,11-15H2,1-2H3,(H,23,26)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5704 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.16204	SlogP: 3.27721	Reactive groups: 0

Topological Properties
Globularity: 0.0272841	Sterimol/B1: 3.44034	Sterimol/B2: 3.686	Sterimol/B3: 3.77714
Sterimol/B4: 4.5026	Sterimol/L: 22.8616

Surface and Volume Properties
Accessible surface: 685.167	Positive charged surface: 434.933	Negative charged surface: 250.235	Volume: 365.25
Hydrophobic surface: 600.897	Hydrophilic surface: 84.27

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

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.