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COMGENEX-ZINC06771350

MMsINC code: MMs01204322

Type: Ionized
Formula: C₂₂H₂₃FN₃O+

SMILES:

Fc1ccccc1C1[NH+](CCn2c1ccc2)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C22H22FN3O/c1-16-8-10-17(11-9-16)24-21(27)15-26-14-13-25-12-4-7-20(25)22(26)18-5-2-3-6-19(18)23/h2-12,22H,13-15H2,1H3,(H,24,27)/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2732 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 364.444 g/mol	logS: -4.40416	SlogP: 2.92412	Reactive groups: 0

Topological Properties
Globularity: 0.088523	Sterimol/B1: 3.59386	Sterimol/B2: 4.66686	Sterimol/B3: 5.19437
Sterimol/B4: 6.64342	Sterimol/L: 18.2834

Surface and Volume Properties
Accessible surface: 649.079	Positive charged surface: 387.542	Negative charged surface: 261.537	Volume: 362.5
Hydrophobic surface: 582.425	Hydrophilic surface: 66.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01204321
COMGENEX-ZINC06771350