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MMsINC code: MMs01138924

Type: Ionized
Formula: C₂₀H₂₁ClFN₄O+

SMILES:

Clc1cc(-n2nc(cc2C(=O)NCC[NH+](C)C)-c2ccc(F)cc2)ccc1

InChI:

InChI=1/C20H20ClFN4O/c1-25(2)11-10-23-20(27)19-13-18(14-6-8-16(22)9-7-14)24-26(19)17-5-3-4-15(21)12-17/h3-9,12-13H,10-11H2,1-2H3,(H,23,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0692 kcal/mol

Physical Properties
Molecular Weight: 387.866 g/mol	logS: -5.13579	SlogP: 2.2061	Reactive groups: 0

Topological Properties
Globularity: 0.0582251	Sterimol/B1: 2.8287	Sterimol/B2: 4.57326	Sterimol/B3: 4.57939
Sterimol/B4: 9.54081	Sterimol/L: 17.0607

Surface and Volume Properties
Accessible surface: 668.63	Positive charged surface: 388.55	Negative charged surface: 280.08	Volume: 365
Hydrophobic surface: 558.698	Hydrophilic surface: 109.932

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:

MMs01138923
COMGENEX-ZINC04423587