MMsINC Database Search


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

MMsINC code: MMs01059164

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CCNCc1c2c(n(Cc3ccccc3C)c1C(O)=O)cc(cc2)C)C

InChI:

InChI=1/C22H26N2O3/c1-15-8-9-18-19(13-23-10-11-27-3)21(22(25)26)24(20(18)12-15)14-17-7-5-4-6-16(17)2/h4-9,12,23H,10-11,13-14H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.085 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.28999	SlogP: 4.27344	Reactive groups: 0

Topological Properties
Globularity: 0.216494	Sterimol/B1: 2.52945	Sterimol/B2: 3.41153	Sterimol/B3: 5.43753
Sterimol/B4: 10.4011	Sterimol/L: 14.2253

Surface and Volume Properties
Accessible surface: 639.959	Positive charged surface: 450.455	Negative charged surface: 185.415	Volume: 368.625
Hydrophobic surface: 543.629	Hydrophilic surface: 96.33

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.