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MMsINC code: MMs01169044

Type: Ionized
Formula: C₂₂H₂₃ClFN₄O+

SMILES:

Clc1ccc(-n2nc(cc2C(=O)N2CC[NH+](CC2)CC)-c2ccccc2F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9479 kcal/mol

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

Topological Properties
Globularity: 0.0929219	Sterimol/B1: 2.27021	Sterimol/B2: 4.09942	Sterimol/B3: 6.08799
Sterimol/B4: 11.0393	Sterimol/L: 16.7588

Surface and Volume Properties
Accessible surface: 677.85	Positive charged surface: 391.818	Negative charged surface: 286.031	Volume: 387.875
Hydrophobic surface: 588.193	Hydrophilic surface: 89.657

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

search links for this molecule:

Parent related molecule:

MMs01169043
COMGENEX-ZINC04920749