MMsINC Database Search


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MMsINC code: MMs00793700

Type: Neutral
Formula: C₂₄H₂₁NO₃

SMILES:

O(CC(=O)Nc1cc(ccc1)\C=C\C(=O)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C24H21NO3/c1-18-10-13-22(14-11-18)28-17-24(27)25-21-9-5-6-19(16-21)12-15-23(26)20-7-3-2-4-8-20/h2-16H,17H2,1H3,(H,25,27)/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.575 kcal/mol

Physical Properties
Molecular Weight: 371.436 g/mol	logS: -6.48424	SlogP: 4.90862	Reactive groups: 1

Topological Properties
Globularity: 0.00663164	Sterimol/B1: 2.46635	Sterimol/B2: 3.01882	Sterimol/B3: 3.49031
Sterimol/B4: 7.21485	Sterimol/L: 23.4466

Surface and Volume Properties
Accessible surface: 702.271	Positive charged surface: 376.516	Negative charged surface: 325.754	Volume: 372.25
Hydrophobic surface: 611.706	Hydrophilic surface: 90.565

Pharmacophoric Properties
Hydrogen bond donors: 1	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.