MMsINC Database Search


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MMsINC code: MMs02915606

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

Oc1cc2c(cc1C(=O)N\N=C\c1ccc3c(cccc3)c1O)cccc2

InChI:

InChI=1/C22H16N2O3/c25-20-12-16-7-2-1-6-15(16)11-19(20)22(27)24-23-13-17-10-9-14-5-3-4-8-18(14)21(17)26/h1-13,25-26H,(H,24,27)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.927 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -6.57001	SlogP: 4.1681	Reactive groups: 0

Topological Properties
Globularity: 0.00113013	Sterimol/B1: 2.15308	Sterimol/B2: 2.18656	Sterimol/B3: 4.46384
Sterimol/B4: 5.13446	Sterimol/L: 20.4838

Surface and Volume Properties
Accessible surface: 624.699	Positive charged surface: 339.794	Negative charged surface: 262.762	Volume: 334.125
Hydrophobic surface: 490.877	Hydrophilic surface: 133.822

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.