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MMsINC code: MMs00810243

Type: Ionized
Formula: C₁₅H₂₀FN₂O₂+

SMILES:

Fc1ccc(cc1)\C=C\C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C15H19FN2O2/c16-14-4-1-13(2-5-14)3-6-15(19)17-7-8-18-9-11-20-12-10-18/h1-6H,7-12H2,(H,17,19)/p+1/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5185 kcal/mol

Physical Properties
Molecular Weight: 279.335 g/mol	logS: -2.49679	SlogP: -0.1298	Reactive groups: 0

Topological Properties
Globularity: 0.0364759	Sterimol/B1: 2.5	Sterimol/B2: 3.11084	Sterimol/B3: 3.9083
Sterimol/B4: 5.06554	Sterimol/L: 18.2038

Surface and Volume Properties
Accessible surface: 540.953	Positive charged surface: 380.47	Negative charged surface: 160.483	Volume: 276.125
Hydrophobic surface: 453.178	Hydrophilic surface: 87.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00810242
CHEMBRIDGE-ZINC04904991