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ASINEX-ZINC02878893

MMsINC code: MMs00280026

Type: Ionized
Formula: C₂₂H₃₂N₃O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)Nc1c2c(nc(CCCC)c1CCC)cccc2

InChI:

InChI=1/C22H31N3O2/c1-3-5-10-19-17(8-4-2)22(18-9-6-7-11-20(18)23-19)24-21(26)16-25-12-14-27-15-13-25/h6-7,9,11H,3-5,8,10,12-16H2,1-2H3,(H,23,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.953 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 370.517 g/mol	logS: -5.077	SlogP: 2.38344	Reactive groups: 0

Topological Properties
Globularity: 0.0756048	Sterimol/B1: 2.31164	Sterimol/B2: 3.30679	Sterimol/B3: 5.04574
Sterimol/B4: 9.78784	Sterimol/L: 17.4494

Surface and Volume Properties
Accessible surface: 685.292	Positive charged surface: 520.56	Negative charged surface: 159.785	Volume: 393.375
Hydrophobic surface: 580.262	Hydrophilic surface: 105.03

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Parent related molecule:

MMs00280025
ASINEX-ZINC02878893