MMsINC Database Search


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

MMsINC code: MMs00889698

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O(C)c1cc(OC)ccc1CNC(=O)CCCc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C22H26N2O3/c1-24-15-17(19-8-4-5-9-20(19)24)7-6-10-22(25)23-14-16-11-12-18(26-2)13-21(16)27-3/h4-5,8-9,11-13,15H,6-7,10,14H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3116 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -3.72874	SlogP: 4.46017	Reactive groups: 0

Topological Properties
Globularity: 0.0255606	Sterimol/B1: 2.37084	Sterimol/B2: 3.20552	Sterimol/B3: 3.6904
Sterimol/B4: 7.91204	Sterimol/L: 21.0456

Surface and Volume Properties
Accessible surface: 697.288	Positive charged surface: 518.911	Negative charged surface: 173.627	Volume: 373.125
Hydrophobic surface: 619.159	Hydrophilic surface: 78.129

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.