MMsINC Database Search


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MMsINC code: MMs00085544

Type: Neutral
Formula: C₁₉H₁₅NO₂

SMILES:

O1C(=N\C(=C\C(=C\c2ccccc2)\C)\C1=O)c1ccccc1

InChI:

InChI=1/C19H15NO2/c1-14(12-15-8-4-2-5-9-15)13-17-19(21)22-18(20-17)16-10-6-3-7-11-16/h2-13H,1H3/b14-12-,17-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.579 kcal/mol

Physical Properties
Molecular Weight: 289.334 g/mol	logS: -6.20668	SlogP: 3.9774	Reactive groups: 0

Topological Properties
Globularity: 0.0634726	Sterimol/B1: 1.969	Sterimol/B2: 3.01912	Sterimol/B3: 3.88325
Sterimol/B4: 8.83398	Sterimol/L: 15.7757

Surface and Volume Properties
Accessible surface: 542.004	Positive charged surface: 300.003	Negative charged surface: 242	Volume: 289
Hydrophobic surface: 480.863	Hydrophilic surface: 61.141

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.