MMsINC Database Search


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

MMsINC code: MMs01059895

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(CC)c1ccc(cc1OC)CNC(=O)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C22H26N2O3/c1-6-27-20-10-7-16(11-21(20)26-5)13-23-22(25)17-8-9-19-18(12-17)14(2)15(3)24(19)4/h7-12H,6,13H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.508 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.38465	SlogP: 4.75804	Reactive groups: 0

Topological Properties
Globularity: 0.0657082	Sterimol/B1: 2.81358	Sterimol/B2: 3.49465	Sterimol/B3: 6.13017
Sterimol/B4: 6.70233	Sterimol/L: 20.2497

Surface and Volume Properties
Accessible surface: 688.72	Positive charged surface: 481.666	Negative charged surface: 201.692	Volume: 373.625
Hydrophobic surface: 598.67	Hydrophilic surface: 90.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.