MMsINC Database Search


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

MMsINC code: MMs01873976

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1c2c(cc3c(oc(C)c3C)c2)C(C)=C(CC(=O)NCc2ncccc2)C1=O

InChI:

InChI=1/C22H20N2O4/c1-12-14(3)27-19-10-20-17(8-16(12)19)13(2)18(22(26)28-20)9-21(25)24-11-15-6-4-5-7-23-15/h4-8,10H,9,11H2,1-3H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5228 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.74735	SlogP: 4.11004	Reactive groups: 0

Topological Properties
Globularity: 0.0276114	Sterimol/B1: 2.01891	Sterimol/B2: 3.27849	Sterimol/B3: 3.31977
Sterimol/B4: 7.42344	Sterimol/L: 21.1324

Surface and Volume Properties
Accessible surface: 654.539	Positive charged surface: 403.248	Negative charged surface: 245.486	Volume: 354.875
Hydrophobic surface: 536.119	Hydrophilic surface: 118.42

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.