MMsINC Database Search


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

MMsINC code: MMs00893986

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1c2c(N(CC(=O)NCc3ccc(OC)cc3)C(=O)C1CC)cccc2

InChI:

InChI=1/C20H22N2O4/c1-3-17-20(24)22(16-6-4-5-7-18(16)26-17)13-19(23)21-12-14-8-10-15(25-2)11-9-14/h4-11,17H,3,12-13H2,1-2H3,(H,21,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.338 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.20003	SlogP: 2.782	Reactive groups: 0

Topological Properties
Globularity: 0.0411631	Sterimol/B1: 2.28046	Sterimol/B2: 2.53867	Sterimol/B3: 4.81636
Sterimol/B4: 7.58221	Sterimol/L: 18.7045

Surface and Volume Properties
Accessible surface: 625.176	Positive charged surface: 420.28	Negative charged surface: 204.896	Volume: 341.5
Hydrophobic surface: 505.26	Hydrophilic surface: 119.916

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.