MMsINC Database Search


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MMsINC code: MMs01899149

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

Oc1ccccc1N1C(=Nc2c(cccc2)C1=O)\C=C\c1ccccc1

InChI:

InChI=1/C22H16N2O2/c25-20-13-7-6-12-19(20)24-21(15-14-16-8-2-1-3-9-16)23-18-11-5-4-10-17(18)22(24)26/h1-15,25H/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.103 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -5.82109	SlogP: 4.796	Reactive groups: 0

Topological Properties
Globularity: 0.0662582	Sterimol/B1: 3.61245	Sterimol/B2: 3.71915	Sterimol/B3: 4.09554
Sterimol/B4: 8.45864	Sterimol/L: 16.2558

Surface and Volume Properties
Accessible surface: 592	Positive charged surface: 308.195	Negative charged surface: 283.804	Volume: 331.5
Hydrophobic surface: 519.154	Hydrophilic surface: 72.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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.