MMsINC Database Search


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

MMsINC code: MMs01060039

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(CCCNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1)C

InChI:

InChI=1/C22H26N2O2/c1-16-17(2)24(15-18-8-5-4-6-9-18)21-11-10-19(14-20(16)21)22(25)23-12-7-13-26-3/h4-6,8-11,14H,7,12-13,15H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7233 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -4.30109	SlogP: 4.33914	Reactive groups: 0

Topological Properties
Globularity: 0.0365432	Sterimol/B1: 2.27369	Sterimol/B2: 2.79458	Sterimol/B3: 4.58727
Sterimol/B4: 9.66461	Sterimol/L: 19.5834

Surface and Volume Properties
Accessible surface: 661.342	Positive charged surface: 446.148	Negative charged surface: 209.389	Volume: 365.625
Hydrophobic surface: 594.221	Hydrophilic surface: 67.121

Pharmacophoric Properties
Hydrogen bond donors: 1	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.