MMsINC Database Search


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MMsINC code: MMs00140055

Type: Neutral
Formula: C₁₇H₁₈FN₂+

SMILES:

Fc1ccccc1Cn1c2c([nH+]c1C(C)C)cccc2

InChI:

InChI=1/C17H17FN2/c1-12(2)17-19-15-9-5-6-10-16(15)20(17)11-13-7-3-4-8-14(13)18/h3-10,12H,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6026 kcal/mol

Physical Properties
Molecular Weight: 269.343 g/mol	logS: -4.13291	SlogP: 4.0326	Reactive groups: 0

Topological Properties
Globularity: 0.176074	Sterimol/B1: 2.28295	Sterimol/B2: 3.46974	Sterimol/B3: 4.91214
Sterimol/B4: 7.27533	Sterimol/L: 13.2661

Surface and Volume Properties
Accessible surface: 496.044	Positive charged surface: 317.108	Negative charged surface: 178.936	Volume: 274.375
Hydrophobic surface: 423.859	Hydrophilic surface: 72.185

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

MMs00140056
ASINEX-ZINC00572603