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COMGENEX-ZINC04807233

MMsINC code: MMs01163523

Type: Ionized
Formula: C₂₂H₃₀FN₂O₃+

SMILES:

Fc1cc(ccc1)Cn1cccc1C[NH+](CC(O)COCC#C)CCCOC

InChI:

InChI=1/C22H29FN2O3/c1-3-12-28-18-22(26)17-24(10-6-13-27-2)16-21-9-5-11-25(21)15-19-7-4-8-20(23)14-19/h1,4-5,7-9,11,14,22,26H,6,10,12-13,15-18H2,2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2548 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.491 g/mol	logS: -2.98813	SlogP: 1.64041	Reactive groups: 0

Topological Properties
Globularity: 0.309859	Sterimol/B1: 2.07181	Sterimol/B2: 5.35845	Sterimol/B3: 5.80121
Sterimol/B4: 10.911	Sterimol/L: 16.9467

Surface and Volume Properties
Accessible surface: 700.513	Positive charged surface: 465.285	Negative charged surface: 235.228	Volume: 403.25
Hydrophobic surface: 596.797	Hydrophilic surface: 103.716

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01163522
COMGENEX-ZINC04807233