MMsINC Database Search


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MMsINC code: MMs00607612

Type: Neutral
Formula: C₁₉H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(=O)NC(C)C

InChI:

InChI=1/C19H19FN2O2/c1-13(2)21-19(24)16-5-3-4-6-17(16)22-18(23)12-9-14-7-10-15(20)11-8-14/h3-13H,1-2H3,(H,21,24)(H,22,23)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1284 kcal/mol

Physical Properties
Molecular Weight: 326.371 g/mol	logS: -4.95622	SlogP: 3.6158	Reactive groups: 0

Topological Properties
Globularity: 0.0339831	Sterimol/B1: 2.4736	Sterimol/B2: 2.89103	Sterimol/B3: 4.40539
Sterimol/B4: 8.92789	Sterimol/L: 17.1475

Surface and Volume Properties
Accessible surface: 612.145	Positive charged surface: 338.327	Negative charged surface: 273.817	Volume: 317
Hydrophobic surface: 506.186	Hydrophilic surface: 105.959

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.