MMsINC Database Search


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MMsINC code: MMs01544240

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(CC)c1ccccc1C(OCC(=O)c1c2c(n(c1)CCC#N)cccc2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4677 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.68665	SlogP: 4.25978	Reactive groups: 0

Topological Properties
Globularity: 0.0125898	Sterimol/B1: 2.419	Sterimol/B2: 3.21431	Sterimol/B3: 3.49707
Sterimol/B4: 8.93865	Sterimol/L: 17.4236

Surface and Volume Properties
Accessible surface: 679.94	Positive charged surface: 407.874	Negative charged surface: 266.119	Volume: 366.25
Hydrophobic surface: 501.716	Hydrophilic surface: 178.224

Pharmacophoric Properties
Hydrogen bond donors: 0	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.