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MMsINC code: MMs03065018

Type: Ionized
Formula: C₁₈H₁₇F₂N₂+

SMILES:

Fc1cc(F)ccc1C1[NH2+]CCc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C18H16F2N2/c1-10-2-5-16-14(8-10)12-6-7-21-17(18(12)22-16)13-4-3-11(19)9-15(13)20/h2-5,8-9,17,21-22H,6-7H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5534 kcal/mol

Physical Properties
Molecular Weight: 299.344 g/mol	logS: -4.55946	SlogP: 3.05889	Reactive groups: 0

Topological Properties
Globularity: 0.0864298	Sterimol/B1: 3.54633	Sterimol/B2: 4.00026	Sterimol/B3: 4.00064
Sterimol/B4: 6.02342	Sterimol/L: 15.0443

Surface and Volume Properties
Accessible surface: 525.899	Positive charged surface: 321.379	Negative charged surface: 198.08	Volume: 282.75
Hydrophobic surface: 472.55	Hydrophilic surface: 53.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs03065017
PUBCHEM-ZINC03737935