MMsINC Database Search


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MMsINC code: MMs01366188

Type: Neutral
Formula: C₂₂H₂₄N₂O₄

SMILES:

O=C1N(CCC1)c1ccc(cc1)C(OCC(=O)Nc1ccc(cc1)C(C)C)=O

InChI:

InChI=1/C22H24N2O4/c1-15(2)16-5-9-18(10-6-16)23-20(25)14-28-22(27)17-7-11-19(12-8-17)24-13-3-4-21(24)26/h5-12,15H,3-4,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.275 kcal/mol

Physical Properties
Molecular Weight: 380.444 g/mol	logS: -5.59603	SlogP: 3.7323	Reactive groups: 0

Topological Properties
Globularity: 0.0147417	Sterimol/B1: 2.4882	Sterimol/B2: 3.88008	Sterimol/B3: 4.13366
Sterimol/B4: 5.88183	Sterimol/L: 22.4635

Surface and Volume Properties
Accessible surface: 684.202	Positive charged surface: 445.22	Negative charged surface: 238.982	Volume: 369.75
Hydrophobic surface: 524.992	Hydrophilic surface: 159.21

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.