MMsINC Database Search


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MMsINC code: MMs00192329

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

O=C1N(C(=O)c2c1cccc2)c1cc(ccc1)C(=O)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.017 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -5.88905	SlogP: 4.04792	Reactive groups: 0

Topological Properties
Globularity: 0.00928161	Sterimol/B1: 2.23064	Sterimol/B2: 3.44491	Sterimol/B3: 4.00324
Sterimol/B4: 6.54748	Sterimol/L: 19.0449

Surface and Volume Properties
Accessible surface: 600.796	Positive charged surface: 315.32	Negative charged surface: 285.477	Volume: 333
Hydrophobic surface: 502.209	Hydrophilic surface: 98.587

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.