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MMsINC code: MMs00001228

Type: Tautomer
Formula: C₁₇H₂₁FN₂+2

SMILES:

Fc1ccc(cc1)C([NH+]1CC[NH2+]CC1)c1ccccc1

InChI:

InChI=1/C17H19FN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.351 kcal/mol

Physical Properties
Molecular Weight: 272.367 g/mol	logS: -3.18621	SlogP: 0.4725	Reactive groups: 0

Topological Properties
Globularity: 0.241001	Sterimol/B1: 2.39639	Sterimol/B2: 3.54722	Sterimol/B3: 4.10951
Sterimol/B4: 9.70541	Sterimol/L: 11.2797

Surface and Volume Properties
Accessible surface: 506.407	Positive charged surface: 353.141	Negative charged surface: 153.265	Volume: 283
Hydrophobic surface: 439.234	Hydrophilic surface: 67.173

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

search links for this molecule:

Parent related molecule:

MMs00001227
ACDBLOCKS-ZINC03156541