MMsINC Database Search


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MMsINC code: MMs01369651

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)NC1CCCCC1)=O

InChI:

InChI=1/C22H22N2O4/c25-21(23-15-7-2-1-3-8-15)14-28-22(26)17-13-19(20-11-6-12-27-20)24-18-10-5-4-9-16(17)18/h4-6,9-13,15H,1-3,7-8,14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7159 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -5.96149	SlogP: 4.1005	Reactive groups: 0

Topological Properties
Globularity: 0.0238357	Sterimol/B1: 2.5638	Sterimol/B2: 3.45913	Sterimol/B3: 3.69924
Sterimol/B4: 10.7488	Sterimol/L: 18.4209

Surface and Volume Properties
Accessible surface: 674.932	Positive charged surface: 422.393	Negative charged surface: 247.004	Volume: 363.375
Hydrophobic surface: 574.826	Hydrophilic surface: 100.106

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.