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ASINEX-ZINC00754604

MMsINC code: MMs00157024

Type: Ionized
Formula: C₂₃H₃₄N₃O₃+

SMILES:

O1CC[NH+](CC1)CC(=O)N1CCc2c(cccc2)C1CNC(=O)C1CCCCC1

InChI:

InChI=1/C23H33N3O3/c27-22(17-25-12-14-29-15-13-25)26-11-10-18-6-4-5-9-20(18)21(26)16-24-23(28)19-7-2-1-3-8-19/h4-6,9,19,21H,1-3,7-8,10-17H2,(H,24,28)/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6696 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 400.543 g/mol	logS: -3.80096	SlogP: 0.81947	Reactive groups: 0

Topological Properties
Globularity: 0.10648	Sterimol/B1: 3.6437	Sterimol/B2: 4.0656	Sterimol/B3: 5.13447
Sterimol/B4: 7.81124	Sterimol/L: 16.7474

Surface and Volume Properties
Accessible surface: 673.484	Positive charged surface: 523.84	Negative charged surface: 149.644	Volume: 407.75
Hydrophobic surface: 599.291	Hydrophilic surface: 74.193

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

MMs00157023
ASINEX-ZINC00754604