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ASINEX-ZINC01373922

MMsINC code: MMs00250806

Type: Ionized
Formula: C₂₄H₂₇N₆O₄+

SMILES:

O1CCOc2c1cc1C=C(C[NH+](Cc3nnnn3CCc3ccccc3)CCO)C(=O)Nc1c2

InChI:

InChI=1/C24H26N6O4/c31-9-8-29(16-23-26-27-28-30(23)7-6-17-4-2-1-3-5-17)15-19-12-18-13-21-22(34-11-10-33-21)14-20(18)25-24(19)32/h1-5,12-14,31H,6-11,15-16H2,(H,25,32)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8413 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 463.518 g/mol	logS: -3.41902	SlogP: 0.63267	Reactive groups: 0

Topological Properties
Globularity: 0.181654	Sterimol/B1: 3.04087	Sterimol/B2: 4.69013	Sterimol/B3: 4.77304
Sterimol/B4: 7.29864	Sterimol/L: 15.5775

Surface and Volume Properties
Accessible surface: 640.979	Positive charged surface: 438.573	Negative charged surface: 171.744	Volume: 433.25
Hydrophobic surface: 484.881	Hydrophilic surface: 156.098

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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: 0	Oprea's lead like rule: 0

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Parent related molecule:

MMs00250805
ASINEX-ZINC01373922