MMsINC Database Search


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

ASINEX-ZINC04618620

MMsINC code: MMs00356543

Type: Ionized
Formula: C₂₂H₂₇ClN₅O+

SMILES:

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

InChI:

InChI=1/C22H26ClN5O/c1-27(2)18-6-4-17(5-7-18)24-21(29)14-28-11-9-15(10-12-28)22-25-19-8-3-16(23)13-20(19)26-22/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,29)(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4944 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 412.945 g/mol	logS: -4.63	SlogP: 2.6833	Reactive groups: 0

Topological Properties
Globularity: 0.0240031	Sterimol/B1: 2.10806	Sterimol/B2: 3.33874	Sterimol/B3: 3.53394
Sterimol/B4: 7.35587	Sterimol/L: 24.1422

Surface and Volume Properties
Accessible surface: 718.13	Positive charged surface: 490.854	Negative charged surface: 227.276	Volume: 399.375
Hydrophobic surface: 621.819	Hydrophilic surface: 96.311

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs00356542
ASINEX-ZINC04618620