MMsINC Database Search


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MMsINC code: MMs03140285

Type: Neutral
Formula: C₂₃H₁₆N₂O₂

SMILES:

o1c(ccc1C(=O)c1ccccc1)-c1nc2c(n1C)c1c(cc2)cccc1

InChI:

InChI=1/C23H16N2O2/c1-25-21-17-10-6-5-7-15(17)11-12-18(21)24-23(25)20-14-13-19(27-20)22(26)16-8-3-2-4-9-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.345 kcal/mol

Physical Properties
Molecular Weight: 352.393 g/mol	logS: -8.05531	SlogP: 5.5767	Reactive groups: 0

Topological Properties
Globularity: 0.0059654	Sterimol/B1: 2.54517	Sterimol/B2: 2.73769	Sterimol/B3: 4.59233
Sterimol/B4: 6.53489	Sterimol/L: 16.8441

Surface and Volume Properties
Accessible surface: 589.089	Positive charged surface: 305.197	Negative charged surface: 272.487	Volume: 338.125
Hydrophobic surface: 528.645	Hydrophilic surface: 60.444

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.