MMsINC Database Search


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MMsINC code: MMs00799875

Type: Ionized
Formula: C₁₉H₁₉FNO+

SMILES:

Fc1ccc(cc1)-c1oc(cc1)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C19H18FNO/c1-14(15-5-3-2-4-6-15)21-13-18-11-12-19(22-18)16-7-9-17(20)10-8-16/h2-12,14,21H,13H2,1H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6237 kcal/mol

Physical Properties
Molecular Weight: 296.365 g/mol	logS: -5.63783	SlogP: 4.2722	Reactive groups: 0

Topological Properties
Globularity: 0.117504	Sterimol/B1: 1.9839	Sterimol/B2: 4.7102	Sterimol/B3: 5.81886
Sterimol/B4: 5.97524	Sterimol/L: 15.534

Surface and Volume Properties
Accessible surface: 577.898	Positive charged surface: 330.77	Negative charged surface: 247.128	Volume: 302.25
Hydrophobic surface: 538.246	Hydrophilic surface: 39.652

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00799874
CHEMBRIDGE-ZINC04842556