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ASINEX-ZINC04855850

MMsINC code: MMs00384650

Type: Ionized
Formula: C₂₂H₂₈FN₆O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)C(c1ccccc1OC)c1nnnn1C(C)C

InChI:

InChI=1/C22H27FN6O/c1-16(2)29-22(24-25-26-29)21(17-8-4-7-11-20(17)30-3)28-14-12-27(13-15-28)19-10-6-5-9-18(19)23/h4-11,16,21H,12-15H2,1-3H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.9 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.505 g/mol	logS: -3.54662	SlogP: 2.0872	Reactive groups: 0

Topological Properties
Globularity: 0.169299	Sterimol/B1: 4.06819	Sterimol/B2: 4.53063	Sterimol/B3: 5.46174
Sterimol/B4: 6.81231	Sterimol/L: 16.6907

Surface and Volume Properties
Accessible surface: 673.258	Positive charged surface: 438.287	Negative charged surface: 201.99	Volume: 403.625
Hydrophobic surface: 590.706	Hydrophilic surface: 82.552

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00384649
ASINEX-ZINC04855850