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CHEMBRIDGE-ZINC04813195

MMsINC code: MMs00789979

Type: Ionized
Formula: C₂₄H₂₉N₂O₄+

SMILES:

O(CC)c1ccc(cc1)C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5819 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.506 g/mol	logS: -4.31546	SlogP: 2.2937	Reactive groups: 1

Topological Properties
Globularity: 0.245372	Sterimol/B1: 2.14253	Sterimol/B2: 4.16486	Sterimol/B3: 6.91684
Sterimol/B4: 10.4171	Sterimol/L: 16.7781

Surface and Volume Properties
Accessible surface: 723.814	Positive charged surface: 515.964	Negative charged surface: 207.85	Volume: 417.375
Hydrophobic surface: 529.548	Hydrophilic surface: 194.266

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00789975
CHEMBRIDGE-ZINC04813195