MMsINC Database Search


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MMsINC code: MMs03242122

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

[O-][n+]1ccccc1-c1nc(cc(c1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16N2O/c25-24-14-8-7-13-22(24)21-16-19(17-9-3-1-4-10-17)15-20(23-21)18-11-5-2-6-12-18/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.193 kcal/mol

Physical Properties
Molecular Weight: 324.383 g/mol	logS: -6.38743	SlogP: 4.716	Reactive groups: 0

Topological Properties
Globularity: 0.00140552	Sterimol/B1: 2.23104	Sterimol/B2: 2.31283	Sterimol/B3: 6.19398
Sterimol/B4: 8.49293	Sterimol/L: 14.7693

Surface and Volume Properties
Accessible surface: 570.224	Positive charged surface: 259.321	Negative charged surface: 295.098	Volume: 322.5
Hydrophobic surface: 532.915	Hydrophilic surface: 37.309

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.