MMsINC Database Search


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MMsINC code: MMs00714642

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

Oc1cc2c(cc1C(=O)N\N=C\c1c3c(ccc1)cccc3)cccc2

InChI:

InChI=1/C22H16N2O2/c25-21-13-17-8-2-1-7-16(17)12-20(21)22(26)24-23-14-18-10-5-9-15-6-3-4-11-19(15)18/h1-14,25H,(H,24,26)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.764 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -6.93196	SlogP: 4.4625	Reactive groups: 0

Topological Properties
Globularity: 0.000800469	Sterimol/B1: 2.13479	Sterimol/B2: 2.33998	Sterimol/B3: 2.49537
Sterimol/B4: 7.30554	Sterimol/L: 18.5167

Surface and Volume Properties
Accessible surface: 594.528	Positive charged surface: 319.707	Negative charged surface: 255.387	Volume: 328.25
Hydrophobic surface: 492.292	Hydrophilic surface: 102.236

Pharmacophoric Properties
Hydrogen bond donors: 2	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.