MMsINC Database Search


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MMsINC code: MMs01481530

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

O(C(C(=O)c1c2c([nH]c1)cccc2)c1ccccc1)C(=O)c1ccncc1

InChI:

InChI=1/C22H16N2O3/c25-20(18-14-24-19-9-5-4-8-17(18)19)21(15-6-2-1-3-7-15)27-22(26)16-10-12-23-13-11-16/h1-14,21,24H/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8014 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -4.66552	SlogP: 4.4394	Reactive groups: 0

Topological Properties
Globularity: 0.125531	Sterimol/B1: 2.48693	Sterimol/B2: 3.1622	Sterimol/B3: 4.98944
Sterimol/B4: 8.77982	Sterimol/L: 17.0163

Surface and Volume Properties
Accessible surface: 613.227	Positive charged surface: 345.478	Negative charged surface: 262.214	Volume: 339.625
Hydrophobic surface: 504.107	Hydrophilic surface: 109.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.