MMsINC Database Search


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MMsINC code: MMs00360649

Type: Neutral
Formula: C₂₀H₂₁FN₂O₂

SMILES:

Fc1ccccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCC

InChI:

InChI=1/C20H21FN2O2/c1-2-3-13-22-20(25)18(14-16-11-7-8-12-17(16)21)23-19(24)15-9-5-4-6-10-15/h4-12,14H,2-3,13H2,1H3,(H,22,25)(H,23,24)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9804 kcal/mol

Physical Properties
Molecular Weight: 340.398 g/mol	logS: -5.38203	SlogP: 3.5129	Reactive groups: 0

Topological Properties
Globularity: 0.0756688	Sterimol/B1: 2.24525	Sterimol/B2: 2.76634	Sterimol/B3: 4.81794
Sterimol/B4: 9.57101	Sterimol/L: 15.8591

Surface and Volume Properties
Accessible surface: 615.053	Positive charged surface: 370.491	Negative charged surface: 244.562	Volume: 332
Hydrophobic surface: 536.391	Hydrophilic surface: 78.662

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