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MMsINC code: MMs02458574

Type: Neutral
Formula: C₂₁H₂₂N₂O₅

SMILES:

O1CCN(CC1)CCCNc1cc(O)c2c(c1O)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C21H22N2O5/c24-16-12-15(22-6-3-7-23-8-10-28-11-9-23)21(27)18-17(16)19(25)13-4-1-2-5-14(13)20(18)26/h1-2,4-5,12,22,24,27H,3,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.387 kcal/mol

Physical Properties
Molecular Weight: 382.416 g/mol	logS: -3.3487	SlogP: 2.0074	Reactive groups: 0

Topological Properties
Globularity: 0.0156648	Sterimol/B1: 3.06922	Sterimol/B2: 3.20477	Sterimol/B3: 4.37831
Sterimol/B4: 4.92136	Sterimol/L: 20.9318

Surface and Volume Properties
Accessible surface: 640.92	Positive charged surface: 466.009	Negative charged surface: 174.911	Volume: 353
Hydrophobic surface: 469.855	Hydrophilic surface: 171.065

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02458575
NCID-ZINC05393061