MMsINC Database Search


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MMsINC code: MMs01958800

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

O(C(C(=O)C)C)c1cc2c3c4n(c2cc1)C(=O)c1c(-c4ncc3)cccc1

InChI:

InChI=1/C22H16N2O3/c1-12(25)13(2)27-14-7-8-19-18(11-14)16-9-10-23-20-15-5-3-4-6-17(15)22(26)24(19)21(16)20/h3-11,13H,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.784 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -5.77852	SlogP: 4.2147	Reactive groups: 0

Topological Properties
Globularity: 0.0230422	Sterimol/B1: 2.15786	Sterimol/B2: 4.08922	Sterimol/B3: 5.10184
Sterimol/B4: 6.67899	Sterimol/L: 18.7337

Surface and Volume Properties
Accessible surface: 584.731	Positive charged surface: 319.408	Negative charged surface: 249.492	Volume: 332.875
Hydrophobic surface: 472.915	Hydrophilic surface: 111.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.