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MMsINC code: MMs01137470

Type: Ionized
Formula: C₂₂H₂₄ClFN₃O+

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCC[NH+](C)C)-c1cc(F)ccc1

InChI:

InChI=1/C22H23ClFN3O/c1-15-20(22(28)25-11-12-26(2)3)14-21(16-7-9-17(23)10-8-16)27(15)19-6-4-5-18(24)13-19/h4-10,13-14H,11-12H2,1-3H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.892 kcal/mol

Physical Properties
Molecular Weight: 400.905 g/mol	logS: -5.30344	SlogP: 3.11952	Reactive groups: 0

Topological Properties
Globularity: 0.0614123	Sterimol/B1: 2.51757	Sterimol/B2: 2.6812	Sterimol/B3: 4.83442
Sterimol/B4: 9.82235	Sterimol/L: 17.6091

Surface and Volume Properties
Accessible surface: 688.134	Positive charged surface: 428.386	Negative charged surface: 259.748	Volume: 390.75
Hydrophobic surface: 583.221	Hydrophilic surface: 104.913

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

MMs01137469
COMGENEX-ZINC04417665