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ASINEX-ZINC04883144

MMsINC code: MMs00393252

Type: Ionized
Formula: C₂₂H₂₆ClFN₃O+

SMILES:

Clc1ccccc1NC(=O)NC1CC2[NH+](C(C1)CCC2)Cc1ccc(F)cc1

InChI:

InChI=1/C22H25ClFN3O/c23-20-6-1-2-7-21(20)26-22(28)25-17-12-18-4-3-5-19(13-17)27(18)14-15-8-10-16(24)11-9-15/h1-2,6-11,17-19H,3-5,12-14H2,(H2,25,26,28)/p+1/t17-,18-,19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8277 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 402.921 g/mol	logS: -5.40539	SlogP: 4.0356	Reactive groups: 0

Topological Properties
Globularity: 0.0989755	Sterimol/B1: 2.67455	Sterimol/B2: 5.41821	Sterimol/B3: 6.0206
Sterimol/B4: 6.25375	Sterimol/L: 18.7856

Surface and Volume Properties
Accessible surface: 658.92	Positive charged surface: 386.973	Negative charged surface: 271.947	Volume: 381
Hydrophobic surface: 606.654	Hydrophilic surface: 52.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00393251
ASINEX-ZINC04883144