MMsINC Database Search


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MMsINC code: MMs00098653

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂

SMILES:

Fc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)N1CCCC1

InChI:

InChI=1/C20H19FN2O2/c21-17-10-8-15(9-11-17)14-18(20(25)23-12-4-5-13-23)22-19(24)16-6-2-1-3-7-16/h1-3,6-11,14H,4-5,12-13H2,(H,22,24)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6429 kcal/mol

Physical Properties
Molecular Weight: 338.382 g/mol	logS: -4.78422	SlogP: 3.219	Reactive groups: 0

Topological Properties
Globularity: 0.102774	Sterimol/B1: 3.87384	Sterimol/B2: 3.95336	Sterimol/B3: 4.05058
Sterimol/B4: 6.23814	Sterimol/L: 16.7341

Surface and Volume Properties
Accessible surface: 574.849	Positive charged surface: 338.603	Negative charged surface: 236.246	Volume: 324
Hydrophobic surface: 529.638	Hydrophilic surface: 45.211

Pharmacophoric Properties
Hydrogen bond donors: 1	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.