MMsINC Database Search


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MMsINC code: MMs01898970

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O=C1N(CCCC)C(=O)c2c3c1ccc1c3c(cc2)C(=O)N(CCCC)C1=O

InChI:

InChI=1/C22H22N2O4/c1-3-5-11-23-19(25)13-7-9-15-18-16(10-8-14(17(13)18)20(23)26)22(28)24(21(15)27)12-6-4-2/h7-10H,3-6,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9131 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -6.45086	SlogP: 3.632	Reactive groups: 0

Topological Properties
Globularity: 0.0605008	Sterimol/B1: 1.99914	Sterimol/B2: 4.83999	Sterimol/B3: 4.84081
Sterimol/B4: 4.98465	Sterimol/L: 20.2312

Surface and Volume Properties
Accessible surface: 625.768	Positive charged surface: 401.789	Negative charged surface: 213.622	Volume: 357
Hydrophobic surface: 463.199	Hydrophilic surface: 162.569

Pharmacophoric Properties
Hydrogen bond donors: 0	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.