MMsINC Database Search


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

MMsINC code: MMs01905965

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1O)\C=C\C1=Nc2c(cccc2)C(=O)N1CCCO

InChI:

InChI=1/C20H20N2O4/c1-26-18-13-14(7-9-17(18)24)8-10-19-21-16-6-3-2-5-15(16)20(25)22(19)11-4-12-23/h2-3,5-10,13,23-24H,4,11-12H2,1H3/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4751 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.04684	SlogP: 2.9824	Reactive groups: 0

Topological Properties
Globularity: 0.027138	Sterimol/B1: 3.02432	Sterimol/B2: 3.18121	Sterimol/B3: 3.44788
Sterimol/B4: 10.1486	Sterimol/L: 16.0681

Surface and Volume Properties
Accessible surface: 630.551	Positive charged surface: 413.099	Negative charged surface: 217.452	Volume: 335.25
Hydrophobic surface: 475.803	Hydrophilic surface: 154.748

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.