MMsINC Database Search


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MMsINC code: MMs01404089

Type: Neutral
Formula: C₂₃H₂₂N₂O₄

SMILES:

O(C(=O)c1c2CCCc2nc2c1cccc2)CC(=O)c1[nH]c(C)c(C(=O)C)c1C

InChI:

InChI=1/C23H22N2O4/c1-12-20(14(3)26)13(2)24-22(12)19(27)11-29-23(28)21-15-7-4-5-9-17(15)25-18-10-6-8-16(18)21/h4-5,7,9,24H,6,8,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.945 kcal/mol

Physical Properties
Molecular Weight: 390.439 g/mol	logS: -4.41026	SlogP: 3.91068	Reactive groups: 0

Topological Properties
Globularity: 0.0817031	Sterimol/B1: 1.969	Sterimol/B2: 5.51033	Sterimol/B3: 6.40298
Sterimol/B4: 7.08583	Sterimol/L: 18.0511

Surface and Volume Properties
Accessible surface: 680.793	Positive charged surface: 402.656	Negative charged surface: 273.028	Volume: 373.625
Hydrophobic surface: 543.957	Hydrophilic surface: 136.836

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.