MMsINC Database Search


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MMsINC code: MMs00549748

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C24H19NO3/c1-18(26)28-23-14-7-20(8-15-23)17-25-22-12-10-21(11-13-22)24(27)16-9-19-5-3-2-4-6-19/h2-17H,1H3/b16-9+,25-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.422 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -6.24177	SlogP: 5.2586	Reactive groups: 1

Topological Properties
Globularity: 0.0105776	Sterimol/B1: 2.37337	Sterimol/B2: 3.73681	Sterimol/B3: 3.96059
Sterimol/B4: 6.75907	Sterimol/L: 23.5241

Surface and Volume Properties
Accessible surface: 702.612	Positive charged surface: 370.951	Negative charged surface: 331.661	Volume: 367.25
Hydrophobic surface: 606.602	Hydrophilic surface: 96.01

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: 1

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Ions/Tautomers related molecules: no related molecules available.