MMsINC Database Search


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MMsINC code: MMs03269229

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O1CCC(OC(=O)c2cn(nc2-c2ccc(cc2C)C)-c2ccccc2)C1=O

InChI:

InChI=1/C22H20N2O4/c1-14-8-9-17(15(2)12-14)20-18(21(25)28-19-10-11-27-22(19)26)13-24(23-20)16-6-4-3-5-7-16/h3-9,12-13,19H,10-11H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4265 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -6.02232	SlogP: 3.62844	Reactive groups: 0

Topological Properties
Globularity: 0.07927	Sterimol/B1: 2.50765	Sterimol/B2: 2.99988	Sterimol/B3: 4.50752
Sterimol/B4: 12.533	Sterimol/L: 15.8592

Surface and Volume Properties
Accessible surface: 648.417	Positive charged surface: 379.608	Negative charged surface: 268.809	Volume: 360.25
Hydrophobic surface: 543.836	Hydrophilic surface: 104.581

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.