MMsINC Database Search


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

MMsINC code: MMs02483553

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O=C1N(N(C(=O)C1C\C=C(/CO)\C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20N2O3/c1-15(14-23)12-13-18-19(24)21(16-8-4-2-5-9-16)22(20(18)25)17-10-6-3-7-11-17/h2-12,18,23H,13-14H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3714 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -3.59081	SlogP: 2.9263	Reactive groups: 0

Topological Properties
Globularity: 0.0572632	Sterimol/B1: 3.26643	Sterimol/B2: 3.49574	Sterimol/B3: 3.84796
Sterimol/B4: 7.65971	Sterimol/L: 15.1926

Surface and Volume Properties
Accessible surface: 592.447	Positive charged surface: 363.354	Negative charged surface: 229.093	Volume: 327.25
Hydrophobic surface: 466.382	Hydrophilic surface: 126.065

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

MMs02483554
NCID-ZINC05662568