MMsINC Database Search


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MMsINC code: MMs03903536

Type: Neutral
Formula: C₂₁H₁₇FN₂O

SMILES:

Fc1ccccc1CC(=O)Nc1cc(ccc1)\C=C\c1ncccc1

InChI:

InChI=1/C21H17FN2O/c22-20-10-2-1-7-17(20)15-21(25)24-19-9-5-6-16(14-19)11-12-18-8-3-4-13-23-18/h1-14H,15H2,(H,24,25)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7878 kcal/mol

Physical Properties
Molecular Weight: 332.378 g/mol	logS: -4.85338	SlogP: 4.57227	Reactive groups: 0

Topological Properties
Globularity: 0.0359087	Sterimol/B1: 2.42531	Sterimol/B2: 3.57741	Sterimol/B3: 5.07439
Sterimol/B4: 8.16764	Sterimol/L: 17.1446

Surface and Volume Properties
Accessible surface: 609.235	Positive charged surface: 352.026	Negative charged surface: 257.209	Volume: 326
Hydrophobic surface: 559.085	Hydrophilic surface: 50.15

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.