MMsINC Database Search


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

MMsINC code: MMs03724157

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O1c2c(cccc2)C(O)=C(C(CC)c2cc(NC(=O)CN)ccc2)C1=O

InChI:

InChI=1/C20H20N2O4/c1-2-14(12-6-5-7-13(10-12)22-17(23)11-21)18-19(24)15-8-3-4-9-16(15)26-20(18)25/h3-10,14,24H,2,11,21H2,1H3,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.024 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -5.20793	SlogP: 2.9657	Reactive groups: 0

Topological Properties
Globularity: 0.134028	Sterimol/B1: 2.42809	Sterimol/B2: 2.43444	Sterimol/B3: 7.20314
Sterimol/B4: 7.87918	Sterimol/L: 16.5633

Surface and Volume Properties
Accessible surface: 588.062	Positive charged surface: 383.783	Negative charged surface: 204.279	Volume: 330.375
Hydrophobic surface: 404.276	Hydrophilic surface: 183.786

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03724158
PUBCHEM-ZINC06424509