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MMsINC code: MMs02965574

Type: Neutral
Formula: C₂₂H₂₂N₂O₅

SMILES:

O1c2cc(N(CC)CC)ccc2C=C(C(=O)Nc2cccc(C(O)=O)c2C)C1=O

InChI:

InChI=1/C22H22N2O5/c1-4-24(5-2)15-10-9-14-11-17(22(28)29-19(14)12-15)20(25)23-18-8-6-7-16(13(18)3)21(26)27/h6-12H,4-5H2,1-3H3,(H,23,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.105 kcal/mol

Physical Properties
Molecular Weight: 394.427 g/mol	logS: -5.48872	SlogP: 3.48052	Reactive groups: 0

Topological Properties
Globularity: 0.0199816	Sterimol/B1: 2.04931	Sterimol/B2: 3.39797	Sterimol/B3: 4.63873
Sterimol/B4: 6.00526	Sterimol/L: 20.5215

Surface and Volume Properties
Accessible surface: 649.355	Positive charged surface: 397.862	Negative charged surface: 251.493	Volume: 366.75
Hydrophobic surface: 426.889	Hydrophilic surface: 222.466

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02965575
PUBCHEM-ZINC02951568