MMsINC Database Search


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MMsINC code: MMs01749755

Type: Neutral
Formula: C₂₀H₂₀FN₂+

SMILES:

Fc1ccc(cc1)-c1n2CCCc2[n+](c1)Cc1ccccc1C

InChI:

InChI=1/C20H20FN2/c1-15-5-2-3-6-17(15)13-22-14-19(23-12-4-7-20(22)23)16-8-10-18(21)11-9-16/h2-3,5-6,8-11,14H,4,7,12-13H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.422 kcal/mol

Physical Properties
Molecular Weight: 307.392 g/mol	logS: -4.90217	SlogP: 4.41739	Reactive groups: 0

Topological Properties
Globularity: 0.103088	Sterimol/B1: 2.44953	Sterimol/B2: 3.27909	Sterimol/B3: 4.36208
Sterimol/B4: 8.78972	Sterimol/L: 14.7605

Surface and Volume Properties
Accessible surface: 542.401	Positive charged surface: 333.981	Negative charged surface: 208.42	Volume: 312.125
Hydrophobic surface: 505.858	Hydrophilic surface: 36.543

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

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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Ions/Tautomers related molecules: no related molecules available.