MMsINC Database Search


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MMsINC code: MMs00698662

Type: Neutral
Formula: C₂₃H₁₈N₂O₄

SMILES:

O(c1ccc(cc1)C1=[N+]([O-])c2c(N(OCC=C)C1=O)cccc2)c1ccccc1

InChI:

InChI=1/C23H18N2O4/c1-2-16-28-25-21-11-7-6-10-20(21)24(27)22(23(25)26)17-12-14-19(15-13-17)29-18-8-4-3-5-9-18/h2-15H,1,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.298 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -6.72015	SlogP: 4.5742	Reactive groups: 0

Topological Properties
Globularity: 0.0344363	Sterimol/B1: 2.38036	Sterimol/B2: 2.58803	Sterimol/B3: 4.16113
Sterimol/B4: 9.62736	Sterimol/L: 18.3704

Surface and Volume Properties
Accessible surface: 655.806	Positive charged surface: 338.036	Negative charged surface: 317.77	Volume: 365.5
Hydrophobic surface: 542.589	Hydrophilic surface: 113.217

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.