MMsINC Database Search


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

MMsINC code: MMs01192210

Type: Neutral
Formula: C₂₂H₂₆N₂O₂

SMILES:

O(C)c1ccc(cc1)C(CC(=O)NCCC)c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H26N2O2/c1-4-13-23-22(25)14-19(16-9-11-17(26-3)12-10-16)20-15-24(2)21-8-6-5-7-18(20)21/h5-12,15,19H,4,13-14H2,1-3H3,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5373 kcal/mol

Physical Properties
Molecular Weight: 350.462 g/mol	logS: -3.88013	SlogP: 4.5943	Reactive groups: 0

Topological Properties
Globularity: 0.181601	Sterimol/B1: 2.81229	Sterimol/B2: 4.54789	Sterimol/B3: 4.93615
Sterimol/B4: 9.54869	Sterimol/L: 17.6435

Surface and Volume Properties
Accessible surface: 657.644	Positive charged surface: 473.985	Negative charged surface: 180.411	Volume: 364
Hydrophobic surface: 589.036	Hydrophilic surface: 68.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.