MMsINC Database Search


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

MMsINC code: MMs01059997

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1ccc(OC)cc1CNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C22H26N2O3/c1-6-24-15(3)14(2)19-12-16(7-9-20(19)24)22(25)23-13-17-11-18(26-4)8-10-21(17)27-5/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)=76.334 kcal/mol

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

Topological Properties
Globularity: 0.0910621	Sterimol/B1: 2.52096	Sterimol/B2: 5.16473	Sterimol/B3: 5.4624
Sterimol/B4: 7.74556	Sterimol/L: 18.643

Surface and Volume Properties
Accessible surface: 676.054	Positive charged surface: 471.983	Negative charged surface: 198.851	Volume: 372
Hydrophobic surface: 591.432	Hydrophilic surface: 84.622

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.