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MMsINC code: MMs01262862

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NCC=C)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.768 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -5.46951	SlogP: 3.3694	Reactive groups: 0

Topological Properties
Globularity: 0.0110828	Sterimol/B1: 2.40217	Sterimol/B2: 2.58078	Sterimol/B3: 3.06049
Sterimol/B4: 13.5649	Sterimol/L: 18.4369

Surface and Volume Properties
Accessible surface: 687.671	Positive charged surface: 423.251	Negative charged surface: 253.041	Volume: 360
Hydrophobic surface: 514.622	Hydrophilic surface: 173.049

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.