MMsINC Database Search


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MMsINC code: MMs00121904

Type: Neutral
Formula: C₂₁H₁₇NO₃

SMILES:

O(C(=O)c1ccccc1)c1ccc(cc1)\C=N\c1ccc(OC)cc1

InChI:

InChI=1/C21H17NO3/c1-24-19-13-9-18(10-14-19)22-15-16-7-11-20(12-8-16)25-21(23)17-5-3-2-4-6-17/h2-15H,1H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.875 kcal/mol

Physical Properties
Molecular Weight: 331.371 g/mol	logS: -5.47406	SlogP: 4.665	Reactive groups: 0

Topological Properties
Globularity: 0.016567	Sterimol/B1: 2.48749	Sterimol/B2: 2.74284	Sterimol/B3: 3.50338
Sterimol/B4: 5.40348	Sterimol/L: 22.3837

Surface and Volume Properties
Accessible surface: 625.248	Positive charged surface: 376.452	Negative charged surface: 248.796	Volume: 328.375
Hydrophobic surface: 569.979	Hydrophilic surface: 55.269

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.