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PUBCHEM-ZINC06294350

MMsINC code: MMs03662417

Type: Ionized
Formula: C₂₄H₂₉N₂O₄+

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCC[NH+](CC)CC)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C24H28N2O4/c1-3-25(4-2)14-9-15-26-21(18-12-8-13-19(27)16-18)20(23(29)24(26)30)22(28)17-10-6-5-7-11-17/h5-8,10-13,16,21,27,29H,3-4,9,14-15H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2967 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -4.23034	SlogP: 2.3808	Reactive groups: 1

Topological Properties
Globularity: 0.2233	Sterimol/B1: 4.06525	Sterimol/B2: 5.37749	Sterimol/B3: 5.87639
Sterimol/B4: 7.9048	Sterimol/L: 15.5838

Surface and Volume Properties
Accessible surface: 709.083	Positive charged surface: 455.019	Negative charged surface: 254.064	Volume: 411.75
Hydrophobic surface: 500.199	Hydrophilic surface: 208.884

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs03662413
PUBCHEM-ZINC06294350