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MMsINC code: MMs01945418

Type: Ionized
Formula: C₁₇H₂₂FN₂O+

SMILES:

Fc1ccc(cc1)C1[NH+](CCC2(O)C1CCCC2)CC#N

InChI:

InChI=1/C17H21FN2O/c18-14-6-4-13(5-7-14)16-15-3-1-2-8-17(15,21)9-11-20(16)12-10-19/h4-7,15-16,21H,1-3,8-9,11-12H2/p+1/t15-,16+,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8928 kcal/mol

Physical Properties
Molecular Weight: 289.374 g/mol	logS: -3.39806	SlogP: 1.69578	Reactive groups: 0

Topological Properties
Globularity: 0.244701	Sterimol/B1: 2.49014	Sterimol/B2: 3.78188	Sterimol/B3: 5.3275
Sterimol/B4: 7.31486	Sterimol/L: 12.6312

Surface and Volume Properties
Accessible surface: 505.265	Positive charged surface: 336.145	Negative charged surface: 169.12	Volume: 287.875
Hydrophobic surface: 385.135	Hydrophilic surface: 120.13

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs01945417
IBS-ZINC05390664