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MMsINC code: MMs00860187

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1Nc1ccccc1C)CC

InChI:

InChI=1/C22H22N2O4/c1-4-27-21(25)15-10-11-19-16(12-15)20(17(13-23-19)22(26)28-5-2)24-18-9-7-6-8-14(18)3/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)=112.749 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.17209	SlogP: 4.64022	Reactive groups: 0

Topological Properties
Globularity: 0.0776461	Sterimol/B1: 3.68808	Sterimol/B2: 4.92041	Sterimol/B3: 5.03943
Sterimol/B4: 7.11457	Sterimol/L: 19.2862

Surface and Volume Properties
Accessible surface: 679.747	Positive charged surface: 453.046	Negative charged surface: 223.818	Volume: 368
Hydrophobic surface: 546.176	Hydrophilic surface: 133.571

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.