MMsINC Database Search


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

COMGENEX-ZINC04526352

MMsINC code: MMs01144727

Type: Ionized
Formula: C₂₂H₂₃ClFN₄O+

SMILES:

Clc1ccccc1-n1nc(cc1C(=O)NCC[NH+]1CCCC1)-c1ccccc1F

InChI:

InChI=1/C22H22ClFN4O/c23-17-8-2-4-10-20(17)28-21(22(29)25-11-14-27-12-5-6-13-27)15-19(26-28)16-7-1-3-9-18(16)24/h1-4,7-10,15H,5-6,11-14H2,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4949 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.904 g/mol	logS: -5.68817	SlogP: 2.7403	Reactive groups: 0

Topological Properties
Globularity: 0.0485402	Sterimol/B1: 2.42175	Sterimol/B2: 3.82567	Sterimol/B3: 3.98122
Sterimol/B4: 8.47926	Sterimol/L: 19.2974

Surface and Volume Properties
Accessible surface: 676.882	Positive charged surface: 406.474	Negative charged surface: 270.407	Volume: 389.75
Hydrophobic surface: 604.39	Hydrophilic surface: 72.492

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01144726
COMGENEX-ZINC04526352