MMsINC Database Search


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MMsINC code: MMs01904312

Type: Neutral
Formula: C₂₃H₂₀N₂O₄

SMILES:

O(CC)c1ccc(cc1)C1=[N+]([O-])c2c(N(OCc3ccccc3)C1=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.975 kcal/mol

Physical Properties
Molecular Weight: 388.423 g/mol	logS: -6.5867	SlogP: 4.4612	Reactive groups: 0

Topological Properties
Globularity: 0.020456	Sterimol/B1: 2.81826	Sterimol/B2: 3.23493	Sterimol/B3: 4.56101
Sterimol/B4: 9.21074	Sterimol/L: 19.1821

Surface and Volume Properties
Accessible surface: 671.735	Positive charged surface: 367.646	Negative charged surface: 304.089	Volume: 369
Hydrophobic surface: 579.261	Hydrophilic surface: 92.474

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.