MMsINC Database Search


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MMsINC code: MMs01828069

Type: Neutral
Formula: C₂₂H₁₄N₂O₂

SMILES:

[O-][n+]1c2c(c3c(cc2)cccc3)ccc1-c1[n+]([O-])c2c(cc1)cccc2

InChI:

InChI=1/C22H14N2O2/c25-23-19-8-4-2-6-16(19)10-13-21(23)22-14-11-18-17-7-3-1-5-15(17)9-12-20(18)24(22)26/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.218 kcal/mol

Physical Properties
Molecular Weight: 338.366 g/mol	logS: -7.4704	SlogP: 4.08	Reactive groups: 0

Topological Properties
Globularity: 0.0104866	Sterimol/B1: 2.60347	Sterimol/B2: 2.71856	Sterimol/B3: 3.55767
Sterimol/B4: 5.12931	Sterimol/L: 18.4193

Surface and Volume Properties
Accessible surface: 549.769	Positive charged surface: 261.772	Negative charged surface: 266.389	Volume: 318.25
Hydrophobic surface: 508.446	Hydrophilic surface: 41.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.