MMsINC Database Search


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MMsINC code: MMs00519483

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

Oc1ccc(O)cc1C1=C2N(CCC1)C(=O)CN(CCc1ccccc1)C2=O

InChI:

InChI=1/C22H22N2O4/c25-16-8-9-19(26)18(13-16)17-7-4-11-24-20(27)14-23(22(28)21(17)24)12-10-15-5-2-1-3-6-15/h1-3,5-6,8-9,13,25-26H,4,7,10-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.165 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -3.5594	SlogP: 2.51617	Reactive groups: 0

Topological Properties
Globularity: 0.0874259	Sterimol/B1: 3.8936	Sterimol/B2: 4.30428	Sterimol/B3: 6.10979
Sterimol/B4: 6.65227	Sterimol/L: 15.9804

Surface and Volume Properties
Accessible surface: 620.495	Positive charged surface: 406.273	Negative charged surface: 214.222	Volume: 360.125
Hydrophobic surface: 477.791	Hydrophilic surface: 142.704

Pharmacophoric Properties
Hydrogen bond donors: 2	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.