MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ASINEX-ZINC01358869

MMsINC code: MMs00245310

Type: Ionized
Formula: C₂₂H₂₄ClN₄O₃+

SMILES:

Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

InChI=1/C22H23ClN4O3/c1-30-22(29)15-2-5-17(6-3-15)24-20(28)13-27-10-8-14(9-11-27)21-25-18-7-4-16(23)12-19(18)26-21/h2-7,12,14H,8-11,13H2,1H3,(H,24,28)(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8051 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 427.912 g/mol	logS: -5.08432	SlogP: 2.4039	Reactive groups: 0

Topological Properties
Globularity: 0.0206815	Sterimol/B1: 3.20653	Sterimol/B2: 3.33209	Sterimol/B3: 3.88033
Sterimol/B4: 5.96795	Sterimol/L: 25.2946

Surface and Volume Properties
Accessible surface: 732.764	Positive charged surface: 462.88	Negative charged surface: 269.884	Volume: 399.125
Hydrophobic surface: 595.389	Hydrophilic surface: 137.375

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00245309
ASINEX-ZINC01358869