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MMsINC code: MMs03495818

Type: Ionized
Formula: C₁₈H₂₂FN₂O₂+

SMILES:

FCC([NH2+]CC(O)COc1c2c3c([nH]c2ccc1)cccc3)C

InChI:

InChI=1/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3/p+1/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4342 kcal/mol

Physical Properties
Molecular Weight: 317.384 g/mol	logS: -3.76275	SlogP: 1.9822	Reactive groups: 1

Topological Properties
Globularity: 0.0306424	Sterimol/B1: 2.28239	Sterimol/B2: 4.45009	Sterimol/B3: 5.45765
Sterimol/B4: 6.19692	Sterimol/L: 16.872

Surface and Volume Properties
Accessible surface: 585.33	Positive charged surface: 369.94	Negative charged surface: 203.364	Volume: 311.625
Hydrophobic surface: 469.975	Hydrophilic surface: 115.355

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

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:

MMs03495817
PUBCHEM-ZINC06020690