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ASINEX-ZINC04756218

MMsINC code: MMs00369925

Type: Ionized
Formula: C₂₄H₂₇N₂O₄+

SMILES:

O1CC[NH+](CC1)CCCN1C(\C(=C(\O)/c2ccccc2)\C(=O)C1=O)c1ccccc1

InChI:

InChI=1/C24H26N2O4/c27-22(19-10-5-2-6-11-19)20-21(18-8-3-1-4-9-18)26(24(29)23(20)28)13-7-12-25-14-16-30-17-15-25/h1-6,8-11,21,27H,7,12-17H2/p+1/b22-20+/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.185 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 407.49 g/mol	logS: -4.22935	SlogP: 1.509	Reactive groups: 1

Topological Properties
Globularity: 0.102605	Sterimol/B1: 2.5449	Sterimol/B2: 3.4804	Sterimol/B3: 5.90647
Sterimol/B4: 10.6391	Sterimol/L: 18.2063

Surface and Volume Properties
Accessible surface: 706.472	Positive charged surface: 477.979	Negative charged surface: 228.494	Volume: 404.25
Hydrophobic surface: 570.6	Hydrophilic surface: 135.872

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:

MMs00369919
ASINEX-ZINC04756218