MMsINC Database Search


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MMsINC code: MMs02817903

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C(=O)C)c1c2[nH]c(cc2c2c(n(cc2)Cc2ccccc2)c1)C(OCC)=O

InChI:

InChI=1/C22H20N2O4/c1-3-27-22(26)18-11-17-16-9-10-24(13-15-7-5-4-6-8-15)19(16)12-20(21(17)23-18)28-14(2)25/h4-12,23H,3,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5593 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.84197	SlogP: 4.5393	Reactive groups: 0

Topological Properties
Globularity: 0.0603443	Sterimol/B1: 3.73256	Sterimol/B2: 4.21984	Sterimol/B3: 5.75596
Sterimol/B4: 6.23028	Sterimol/L: 18.3787

Surface and Volume Properties
Accessible surface: 658.38	Positive charged surface: 382.59	Negative charged surface: 263.853	Volume: 357.625
Hydrophobic surface: 511.448	Hydrophilic surface: 146.932

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.