MMsINC Database Search


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MMsINC code: MMs00103487

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)\C=C\c3ccccc3)ccc1)cccc2

InChI:

InChI=1/C22H16N2O2/c25-21(14-13-16-7-2-1-3-8-16)23-18-10-6-9-17(15-18)22-24-19-11-4-5-12-20(19)26-22/h1-15H,(H,23,25)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3414 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -7.17636	SlogP: 5.1467	Reactive groups: 0

Topological Properties
Globularity: 0.0107406	Sterimol/B1: 2.57141	Sterimol/B2: 3.04868	Sterimol/B3: 4.33757
Sterimol/B4: 7.9152	Sterimol/L: 19.6435

Surface and Volume Properties
Accessible surface: 629.559	Positive charged surface: 340.688	Negative charged surface: 288.871	Volume: 333.625
Hydrophobic surface: 543.434	Hydrophilic surface: 86.125

Pharmacophoric Properties
Hydrogen bond donors: 1	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.