MMsINC Database Search


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MMsINC code: MMs02107326

Type: Neutral
Formula: C₁₉H₁₇FN₂O

SMILES:

Fc1ccccc1CO\N=C\1/CCCc2c/1[nH]c1c2cccc1

InChI:

InChI=1/C19H17FN2O/c20-16-9-3-1-6-13(16)12-23-22-18-11-5-8-15-14-7-2-4-10-17(14)21-19(15)18/h1-4,6-7,9-10,21H,5,8,11-12H2/b22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6584 kcal/mol

Physical Properties
Molecular Weight: 308.356 g/mol	logS: -4.6906	SlogP: 4.83057	Reactive groups: 0

Topological Properties
Globularity: 0.0114146	Sterimol/B1: 2.68656	Sterimol/B2: 3.23933	Sterimol/B3: 3.92792
Sterimol/B4: 5.92157	Sterimol/L: 18.1934

Surface and Volume Properties
Accessible surface: 568.461	Positive charged surface: 333.702	Negative charged surface: 229.461	Volume: 297.875
Hydrophobic surface: 516.31	Hydrophilic surface: 52.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.