MMsINC Database Search


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MMsINC code: MMs00859921

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2Nc2cc(ccc2)C(=O)C)cc1

InChI:

InChI=1/C22H22N2O4/c1-4-27-17-9-10-20-18(12-17)21(19(13-23-20)22(26)28-5-2)24-16-8-6-7-15(11-16)14(3)25/h6-13H,4-5H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.806 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.99254	SlogP: 4.7564	Reactive groups: 0

Topological Properties
Globularity: 0.0755762	Sterimol/B1: 3.17859	Sterimol/B2: 4.92866	Sterimol/B3: 5.73833
Sterimol/B4: 8.52133	Sterimol/L: 17.9137

Surface and Volume Properties
Accessible surface: 668.776	Positive charged surface: 452.138	Negative charged surface: 213.845	Volume: 365.75
Hydrophobic surface: 516.786	Hydrophilic surface: 151.99

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.