MMsINC Database Search


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MMsINC code: MMs00816277

Type: Neutral
Formula: C₂₃H₂₀N₂O₃

SMILES:

Oc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCc1ccccc1

InChI:

InChI=1/C23H20N2O3/c26-20-13-11-17(12-14-20)15-21(25-22(27)19-9-5-2-6-10-19)23(28)24-16-18-7-3-1-4-8-18/h1-15,26H,16H2,(H,24,28)(H,25,27)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.108 kcal/mol

Physical Properties
Molecular Weight: 372.424 g/mol	logS: -5.4488	SlogP: 3.7459	Reactive groups: 0

Topological Properties
Globularity: 0.0937754	Sterimol/B1: 2.097	Sterimol/B2: 3.47067	Sterimol/B3: 3.88625
Sterimol/B4: 10.19	Sterimol/L: 16.309

Surface and Volume Properties
Accessible surface: 660.127	Positive charged surface: 383.803	Negative charged surface: 276.325	Volume: 364
Hydrophobic surface: 558.505	Hydrophilic surface: 101.622

Pharmacophoric Properties
Hydrogen bond donors: 3	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.