MMsINC Database Search


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MMsINC code: MMs03422306

Type: Neutral
Formula: C₁₈H₂₀FN₂O+

SMILES:

Fc1cc(ccc1OC)C[n+]1c2c([nH]c1C(C)C)cccc2

InChI:

InChI=1/C18H19FN2O/c1-12(2)18-20-15-6-4-5-7-16(15)21(18)11-13-8-9-17(22-3)14(19)10-13/h4-10,12H,11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7012 kcal/mol

Physical Properties
Molecular Weight: 299.369 g/mol	logS: -4.18329	SlogP: 4.0412	Reactive groups: 0

Topological Properties
Globularity: 0.166653	Sterimol/B1: 2.48827	Sterimol/B2: 2.51753	Sterimol/B3: 5.12592
Sterimol/B4: 9.10965	Sterimol/L: 13.7107

Surface and Volume Properties
Accessible surface: 535.029	Positive charged surface: 353.309	Negative charged surface: 181.72	Volume: 297.375
Hydrophobic surface: 449.712	Hydrophilic surface: 85.317

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