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MMsINC code: MMs01175077

Type: Ionized
Formula: C₂₂H₂₃ClFN₄O+

SMILES:

Clc1cc(-n2nc(cc2C(=O)N2CC[NH+](CC2)CC)-c2ccc(F)cc2)ccc1

InChI:

InChI=1/C22H22ClFN4O/c1-2-26-10-12-27(13-11-26)22(29)21-15-20(16-6-8-18(24)9-7-16)25-28(21)19-5-3-4-17(23)14-19/h3-9,14-15H,2,10-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3588 kcal/mol

Physical Properties
Molecular Weight: 413.904 g/mol	logS: -5.50585	SlogP: 2.6924	Reactive groups: 0

Topological Properties
Globularity: 0.120893	Sterimol/B1: 2.2532	Sterimol/B2: 3.10211	Sterimol/B3: 6.79051
Sterimol/B4: 9.41658	Sterimol/L: 17.1136

Surface and Volume Properties
Accessible surface: 662.815	Positive charged surface: 378.729	Negative charged surface: 284.086	Volume: 391
Hydrophobic surface: 572.936	Hydrophilic surface: 89.879

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs01175076
COMGENEX-ZINC05097317