MMsINC Database Search


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MMsINC code: MMs01547682

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)c1ccccc1)CC(=O)NC1(CCCCC1)C#N

InChI:

InChI=1/C23H22N2O4/c24-16-23(13-5-2-6-14-23)25-20(26)15-29-22(28)19-11-9-18(10-12-19)21(27)17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-15H2,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.303 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -5.8605	SlogP: 3.41708	Reactive groups: 0

Topological Properties
Globularity: 0.0258172	Sterimol/B1: 2.5221	Sterimol/B2: 3.58351	Sterimol/B3: 4.11236
Sterimol/B4: 8.76597	Sterimol/L: 20.0455

Surface and Volume Properties
Accessible surface: 679.411	Positive charged surface: 398.749	Negative charged surface: 280.662	Volume: 374.625
Hydrophobic surface: 519.521	Hydrophilic surface: 159.89

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.