MMsINC Database Search


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MMsINC code: MMs03197469

Type: Neutral
Formula: C₂₁H₁₅NO₃

SMILES:

O(C(=O)c1cccnc1)c1ccc(cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C21H15NO3/c23-20(17-5-2-1-3-6-17)13-10-16-8-11-19(12-9-16)25-21(24)18-7-4-14-22-15-18/h1-15H/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.317 kcal/mol

Physical Properties
Molecular Weight: 329.355 g/mol	logS: -4.81943	SlogP: 4.1969	Reactive groups: 1

Topological Properties
Globularity: 0.019969	Sterimol/B1: 2.9864	Sterimol/B2: 3.40585	Sterimol/B3: 3.63671
Sterimol/B4: 6.25686	Sterimol/L: 20.9985

Surface and Volume Properties
Accessible surface: 613.368	Positive charged surface: 337.364	Negative charged surface: 276.004	Volume: 320.875
Hydrophobic surface: 528.535	Hydrophilic surface: 84.833

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.