MMsINC Database Search


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MMsINC code: MMs01843124

Type: Neutral
Formula: C₂₅H₁₆N₂O₃

SMILES:

O1C(=N\C(=C/c2ccc(cc2)-c2oc(cn2)-c2ccccc2)\C1=O)c1ccccc1

InChI:

InChI=1/C25H16N2O3/c28-25-21(27-24(30-25)19-9-5-2-6-10-19)15-17-11-13-20(14-12-17)23-26-16-22(29-23)18-7-3-1-4-8-18/h1-16H/b21-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.627 kcal/mol

Physical Properties
Molecular Weight: 392.414 g/mol	logS: -8.95238	SlogP: 5.3531	Reactive groups: 0

Topological Properties
Globularity: 0.000351697	Sterimol/B1: 2.1272	Sterimol/B2: 2.35061	Sterimol/B3: 5.07984
Sterimol/B4: 6.34423	Sterimol/L: 21.6127

Surface and Volume Properties
Accessible surface: 677.307	Positive charged surface: 360.368	Negative charged surface: 316.939	Volume: 372.5
Hydrophobic surface: 574.542	Hydrophilic surface: 102.765

Pharmacophoric Properties
Hydrogen bond donors: 0	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.