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MMsINC code: MMs02458568

Type: Neutral
Formula: C₂₁H₂₄N₂O₆

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NCCCN(CCO)CCO

InChI:

InChI=1/C21H24N2O6/c24-10-8-23(9-11-25)7-3-6-22-15-12-16(26)17-18(21(15)29)20(28)14-5-2-1-4-13(14)19(17)27/h1-2,4-5,12,22,24-26,29H,3,6-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.385 kcal/mol

Physical Properties
Molecular Weight: 400.431 g/mol	logS: -2.65214	SlogP: 0.9618	Reactive groups: 0

Topological Properties
Globularity: 0.0317571	Sterimol/B1: 3.71079	Sterimol/B2: 4.52364	Sterimol/B3: 4.53359
Sterimol/B4: 4.92221	Sterimol/L: 20.0252

Surface and Volume Properties
Accessible surface: 673.301	Positive charged surface: 490.664	Negative charged surface: 182.637	Volume: 367.875
Hydrophobic surface: 427.139	Hydrophilic surface: 246.162

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs02458569
NCID-ZINC05393058