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MMsINC code: MMs02458569

Type: Ionized
Formula: C₂₁H₂₅N₂O₆+

SMILES:

Oc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1NCCC[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4601 kcal/mol

Physical Properties
Molecular Weight: 401.439 g/mol	logS: -2.62775	SlogP: -0.4553	Reactive groups: 0

Topological Properties
Globularity: 0.0399865	Sterimol/B1: 3.88818	Sterimol/B2: 4.29392	Sterimol/B3: 4.39407
Sterimol/B4: 5.41339	Sterimol/L: 19.9967

Surface and Volume Properties
Accessible surface: 670.347	Positive charged surface: 488.562	Negative charged surface: 181.785	Volume: 371.25
Hydrophobic surface: 441.003	Hydrophilic surface: 229.344

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs02458568
NCID-ZINC05393058