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ASINEX-ZINC01373916

MMsINC code: MMs00250802

Type: Ionized
Formula: C₂₃H₂₅N₆O₄+

SMILES:

O1CCOc2c1cc1C=C(C[NH+](Cc3nnnn3Cc3ccccc3)CCO)C(=O)Nc1c2

InChI:

InChI=1/C23H24N6O4/c30-7-6-28(15-22-25-26-27-29(22)13-16-4-2-1-3-5-16)14-18-10-17-11-20-21(33-9-8-32-20)12-19(17)24-23(18)31/h1-5,10-12,30H,6-9,13-15H2,(H,24,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5537 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 449.491 g/mol	logS: -3.35755	SlogP: 0.4383	Reactive groups: 0

Topological Properties
Globularity: 0.168153	Sterimol/B1: 2.9135	Sterimol/B2: 4.52724	Sterimol/B3: 4.75009
Sterimol/B4: 8.49755	Sterimol/L: 16.0119

Surface and Volume Properties
Accessible surface: 646.287	Positive charged surface: 434.04	Negative charged surface: 181.97	Volume: 416.375
Hydrophobic surface: 481.496	Hydrophilic surface: 164.791

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

search links for this molecule:

Parent related molecule:

MMs00250801
ASINEX-ZINC01373916