MMsINC Database Search


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MMsINC code: MMs00597321

Type: Neutral
Formula: C₂₂H₁₆N₂O

SMILES:

O(c1ccccc1)c1nc(cc(n1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H16N2O/c1-4-10-17(11-5-1)20-16-21(18-12-6-2-7-13-18)24-22(23-20)25-19-14-8-3-9-15-19/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.015 kcal/mol

Physical Properties
Molecular Weight: 324.383 g/mol	logS: -7.46255	SlogP: 5.6029	Reactive groups: 0

Topological Properties
Globularity: 0.041005	Sterimol/B1: 2.44654	Sterimol/B2: 3.41989	Sterimol/B3: 3.7478
Sterimol/B4: 9.47023	Sterimol/L: 16.3072

Surface and Volume Properties
Accessible surface: 593.222	Positive charged surface: 302.485	Negative charged surface: 279.665	Volume: 326.625
Hydrophobic surface: 559.479	Hydrophilic surface: 33.743

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.