MMsINC Database Search


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

ASINEX-ZINC04861738

MMsINC code: MMs00388360

Type: Ionized
Formula: C₂₃H₂₈ClN₄O+

SMILES:

Clc1cc2nc([nH]c2cc1)C1CC[NH+](CC1)CC(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C23H27ClN4O/c1-3-16-6-4-5-15(2)22(16)27-21(29)14-28-11-9-17(10-12-28)23-25-19-8-7-18(24)13-20(19)26-23/h4-8,13,17H,3,9-12,14H2,1-2H3,(H,25,26)(H,27,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.528 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 411.957 g/mol	logS: -5.53875	SlogP: 3.48809	Reactive groups: 0

Topological Properties
Globularity: 0.0602805	Sterimol/B1: 2.4737	Sterimol/B2: 2.57869	Sterimol/B3: 5.92867
Sterimol/B4: 7.72767	Sterimol/L: 21.7756

Surface and Volume Properties
Accessible surface: 714.774	Positive charged surface: 442.351	Negative charged surface: 272.423	Volume: 408.875
Hydrophobic surface: 615.695	Hydrophilic surface: 99.079

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:

MMs00388359
ASINEX-ZINC04861738