MMsINC Database Search


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

MMsINC code: MMs03384512

Type: Neutral
Formula: C₁₅H₁₉FN₂O₂

SMILES:

Fc1cc2c([nH]cc2CC(N)C(OCCCC)=O)cc1

InChI:

InChI=1/C15H19FN2O2/c1-2-3-6-20-15(19)13(17)7-10-9-18-14-5-4-11(16)8-12(10)14/h4-5,8-9,13,18H,2-3,6-7,17H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6858 kcal/mol

Physical Properties
Molecular Weight: 278.327 g/mol	logS: -3.14852	SlogP: 2.52007	Reactive groups: 0

Topological Properties
Globularity: 0.0235505	Sterimol/B1: 2.68408	Sterimol/B2: 3.30307	Sterimol/B3: 3.76895
Sterimol/B4: 4.95985	Sterimol/L: 18.1304

Surface and Volume Properties
Accessible surface: 536.035	Positive charged surface: 346.106	Negative charged surface: 186.935	Volume: 270.875
Hydrophobic surface: 396.182	Hydrophilic surface: 139.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.