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PUBCHEM-ZINC06019308

MMsINC code: MMs03494726

Type: Ionized
Formula: C₂₄H₂₇N₂O₅+

SMILES:

O(CC(O)C[NH2+]CCOc1ccccc1OC)c1c2c3c([nH]c2ccc1O)cccc3

InChI:

InChI=1/C24H26N2O5/c1-29-21-8-4-5-9-22(21)30-13-12-25-14-16(27)15-31-24-20(28)11-10-19-23(24)17-6-2-3-7-18(17)26-19/h2-11,16,25-28H,12-15H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9056 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 423.489 g/mol	logS: -4.645	SlogP: 2.4174	Reactive groups: 0

Topological Properties
Globularity: 0.0754095	Sterimol/B1: 3.10139	Sterimol/B2: 3.87292	Sterimol/B3: 5.04026
Sterimol/B4: 8.74275	Sterimol/L: 18.3825

Surface and Volume Properties
Accessible surface: 704.737	Positive charged surface: 463.43	Negative charged surface: 232.535	Volume: 412.125
Hydrophobic surface: 592.349	Hydrophilic surface: 112.388

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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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Parent related molecule:

MMs03494725
PUBCHEM-ZINC06019308