MMsINC Database Search


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

MMsINC code: MMs01030478

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CCCNCc1c2c(n(Cc3ccccc3)c1C(O)=O)cccc2)CC

InChI:

InChI=1/C22H26N2O3/c1-2-27-14-8-13-23-15-19-18-11-6-7-12-20(18)24(21(19)22(25)26)16-17-9-4-3-5-10-17/h3-7,9-12,23H,2,8,13-16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2019 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -3.87113	SlogP: 4.4368	Reactive groups: 0

Topological Properties
Globularity: 0.0428016	Sterimol/B1: 2.84025	Sterimol/B2: 4.33464	Sterimol/B3: 4.67142
Sterimol/B4: 6.81933	Sterimol/L: 20.4383

Surface and Volume Properties
Accessible surface: 668.684	Positive charged surface: 449.73	Negative charged surface: 213.489	Volume: 372.75
Hydrophobic surface: 546.421	Hydrophilic surface: 122.263

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.