MMsINC Database Search


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MMsINC code: MMs02389439

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

O=C1c2c(cccc2N(C(=O)c2ccccc2)C)C(=O)c2c1cccc2N

InChI:

InChI=1/C22H16N2O3/c1-24(22(27)13-7-3-2-4-8-13)17-12-6-10-15-19(17)21(26)14-9-5-11-16(23)18(14)20(15)25/h2-12H,23H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.41 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -5.46988	SlogP: 3.3208	Reactive groups: 0

Topological Properties
Globularity: 0.069349	Sterimol/B1: 2.14213	Sterimol/B2: 5.54856	Sterimol/B3: 5.5671
Sterimol/B4: 6.51317	Sterimol/L: 16.3111

Surface and Volume Properties
Accessible surface: 574.712	Positive charged surface: 338.269	Negative charged surface: 236.443	Volume: 330.25
Hydrophobic surface: 460.16	Hydrophilic surface: 114.552

Pharmacophoric Properties
Hydrogen bond donors: 1	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.