MMsINC Database Search


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

MMsINC code: MMs00168691

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

o1cccc1C1N(Cc2cccnc2)C(=O)C(O)=C1C(=O)c1cc(ccc1C)C

InChI:

InChI=1/C23H20N2O4/c1-14-7-8-15(2)17(11-14)21(26)19-20(18-6-4-10-29-18)25(23(28)22(19)27)13-16-5-3-9-24-12-16/h3-12,20,27H,13H2,1-2H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8365 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -5.07177	SlogP: 4.43184	Reactive groups: 1

Topological Properties
Globularity: 0.268809	Sterimol/B1: 3.78051	Sterimol/B2: 5.0895	Sterimol/B3: 5.42136
Sterimol/B4: 6.288	Sterimol/L: 15.2327

Surface and Volume Properties
Accessible surface: 602.482	Positive charged surface: 364.328	Negative charged surface: 238.154	Volume: 368.25
Hydrophobic surface: 471.348	Hydrophilic surface: 131.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00168694
ASINEX-ZINC00798049