MMsINC Database Search


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

MMsINC code: MMs01025077

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CC)c1ccc(cc1)CNCc1c2c(n(CC)c1C(O)=O)cc(cc2)C

InChI:

InChI=1/C22H26N2O3/c1-4-24-20-12-15(3)6-11-18(20)19(21(24)22(25)26)14-23-13-16-7-9-17(10-8-16)27-5-2/h6-12,23H,4-5,13-14H2,1-3H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4696 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.37823	SlogP: 5.15552	Reactive groups: 0

Topological Properties
Globularity: 0.0822385	Sterimol/B1: 3.33263	Sterimol/B2: 3.9867	Sterimol/B3: 5.18595
Sterimol/B4: 8.14682	Sterimol/L: 18.363

Surface and Volume Properties
Accessible surface: 682.206	Positive charged surface: 453.755	Negative charged surface: 223.318	Volume: 370.75
Hydrophobic surface: 530.24	Hydrophilic surface: 151.966

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.