MMsINC Database Search


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MMsINC code: MMs01925034

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

O(c1ccc(OCC)cc1)c1nc(nc2c1cccc2)-c1ccccc1O

InChI:

InChI=1/C22H18N2O3/c1-2-26-15-11-13-16(14-12-15)27-22-17-7-3-5-9-19(17)23-21(24-22)18-8-4-6-10-20(18)25/h3-14,25H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.342 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.92969	SlogP: 5.1934	Reactive groups: 0

Topological Properties
Globularity: 0.135105	Sterimol/B1: 2.30428	Sterimol/B2: 5.39282	Sterimol/B3: 6.78128
Sterimol/B4: 7.35236	Sterimol/L: 15.159

Surface and Volume Properties
Accessible surface: 645.533	Positive charged surface: 378.877	Negative charged surface: 258.576	Volume: 344
Hydrophobic surface: 552.038	Hydrophilic surface: 93.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.