MMsINC Database Search


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MMsINC code: MMs00552103

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

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

InChI:

InChI=1/C25H21NO3/c1-2-25(28)29-23-15-8-20(9-16-23)18-26-22-13-11-21(12-14-22)24(27)17-10-19-6-4-3-5-7-19/h3-18H,2H2,1H3/b17-10+,26-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.151 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -6.44354	SlogP: 5.6487	Reactive groups: 1

Topological Properties
Globularity: 0.0126382	Sterimol/B1: 2.47072	Sterimol/B2: 3.22712	Sterimol/B3: 4.58514
Sterimol/B4: 7.50809	Sterimol/L: 24.4282

Surface and Volume Properties
Accessible surface: 721.575	Positive charged surface: 400.913	Negative charged surface: 320.662	Volume: 384.875
Hydrophobic surface: 613.936	Hydrophilic surface: 107.639

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.