MMsINC Database Search


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MMsINC code: MMs02372131

Type: Neutral
Formula: C₂₂H₁₆N₂O₃

SMILES:

o1c2cc(ccc2nc1-c1ccc(cc1O)-c1oc2cc(ccc2n1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4352 kcal/mol

Physical Properties
Molecular Weight: 356.381 g/mol	logS: -8.60211	SlogP: 5.62544	Reactive groups: 0

Topological Properties
Globularity: 0.00263665	Sterimol/B1: 2.51671	Sterimol/B2: 2.52329	Sterimol/B3: 2.58522
Sterimol/B4: 5.56061	Sterimol/L: 21.7479

Surface and Volume Properties
Accessible surface: 638.122	Positive charged surface: 379.32	Negative charged surface: 258.802	Volume: 335.875
Hydrophobic surface: 523.401	Hydrophilic surface: 114.721

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.