MMsINC Database Search


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MMsINC code: MMs02403585

Type: Neutral
Formula: C₁₉H₁₇FN₂

SMILES:

Fc1cc(N(C)C)ccc1\C=C/c1c2c(ncc1)cccc2

InChI:

InChI=1/C19H17FN2/c1-22(2)16-10-9-15(18(20)13-16)8-7-14-11-12-21-19-6-4-3-5-17(14)19/h3-13H,1-2H3/b8-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.094 kcal/mol

Physical Properties
Molecular Weight: 292.357 g/mol	logS: -4.75654	SlogP: 4.6103	Reactive groups: 0

Topological Properties
Globularity: 0.0794224	Sterimol/B1: 2.25059	Sterimol/B2: 2.29947	Sterimol/B3: 4.90505
Sterimol/B4: 7.46819	Sterimol/L: 14.9269

Surface and Volume Properties
Accessible surface: 521.01	Positive charged surface: 345.619	Negative charged surface: 172.129	Volume: 293.875
Hydrophobic surface: 500.762	Hydrophilic surface: 20.248

Pharmacophoric Properties
Hydrogen bond donors: 0	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.