MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01924958

Type: Neutral
Formula: C₁₆H₁₉FN₂O

SMILES:

Fc1cc2c([nH]cc2C(=O)CN2CCC(CC2)C)cc1

InChI:

InChI=1/C16H19FN2O/c1-11-4-6-19(7-5-11)10-16(20)14-9-18-15-3-2-12(17)8-13(14)15/h2-3,8-9,11,18H,4-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6831 kcal/mol

Physical Properties
Molecular Weight: 274.339 g/mol	logS: -3.44193	SlogP: 3.2216	Reactive groups: 0

Topological Properties
Globularity: 0.0322155	Sterimol/B1: 3.17613	Sterimol/B2: 3.25641	Sterimol/B3: 3.78741
Sterimol/B4: 5.3371	Sterimol/L: 16.3337

Surface and Volume Properties
Accessible surface: 509.891	Positive charged surface: 331.636	Negative charged surface: 172.593	Volume: 269
Hydrophobic surface: 420.473	Hydrophilic surface: 89.418

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

search links for this molecule:

Ions/Tautomers related molecules

MMs01924959
IBS-ZINC05155834