MMsINC Database Search


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MMsINC code: MMs02340231

Type: Neutral
Formula: C₂₁H₁₆N₂O₂

SMILES:

[O-][n+]1c2cc(ccc2[n+]([O-])c(c1-c1ccccc1)-c1ccccc1)C

InChI:

InChI=1/C21H16N2O2/c1-15-12-13-18-19(14-15)23(25)21(17-10-6-3-7-11-17)20(22(18)24)16-8-4-2-5-9-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.23 kcal/mol

Physical Properties
Molecular Weight: 328.371 g/mol	logS: -6.61494	SlogP: 3.74902	Reactive groups: 0

Topological Properties
Globularity: 0.046552	Sterimol/B1: 3.06781	Sterimol/B2: 3.26415	Sterimol/B3: 5.14799
Sterimol/B4: 6.2061	Sterimol/L: 14.7282

Surface and Volume Properties
Accessible surface: 547.745	Positive charged surface: 295.551	Negative charged surface: 249.215	Volume: 315.125
Hydrophobic surface: 505.286	Hydrophilic surface: 42.459

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.