MMsINC Database Search


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MMsINC code: MMs01395557

Type: Neutral
Formula: C₂₁H₁₆N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C21H16N2O3/c1-13-10-16(14-6-3-5-9-19(14)23-13)21(25)26-12-20(24)17-11-22-18-8-4-2-7-15(17)18/h2-11,22H,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.052 kcal/mol

Physical Properties
Molecular Weight: 344.37 g/mol	logS: -5.05769	SlogP: 4.06422	Reactive groups: 0

Topological Properties
Globularity: 0.00381543	Sterimol/B1: 1.969	Sterimol/B2: 2.39075	Sterimol/B3: 2.50182
Sterimol/B4: 8.78871	Sterimol/L: 18.835

Surface and Volume Properties
Accessible surface: 605.239	Positive charged surface: 332.828	Negative charged surface: 261.225	Volume: 326
Hydrophobic surface: 481.645	Hydrophilic surface: 123.594

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.