MMsINC Database Search


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MMsINC code: MMs00345829

Type: Ionized
Formula: C₁₀H₁₆FN₂+

SMILES:

Fc1ccccc1C([NH+](C)C)CN

InChI:

InChI=1/C10H15FN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,7,12H2,1-2H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.7316 kcal/mol

Physical Properties
Molecular Weight: 183.25 g/mol	logS: -1.21828	SlogP: 0.0655	Reactive groups: 0

Topological Properties
Globularity: 0.25357	Sterimol/B1: 2.08381	Sterimol/B2: 3.64599	Sterimol/B3: 4.09905
Sterimol/B4: 4.9804	Sterimol/L: 11.0576

Surface and Volume Properties
Accessible surface: 388.56	Positive charged surface: 295.709	Negative charged surface: 92.8514	Volume: 192.875
Hydrophobic surface: 291.281	Hydrophilic surface: 97.279

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

MMs00345827
ASINEX-ZINC04511162