MMsINC Database Search


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

MMsINC code: MMs00710434

Type: Neutral
Formula: C₁₇H₁₉FN₂O

SMILES:

Fc1ccc(N2CCN(CC2)Cc2cc(O)ccc2)cc1

InChI:

InChI=1/C17H19FN2O/c18-15-4-6-16(7-5-15)20-10-8-19(9-11-20)13-14-2-1-3-17(21)12-14/h1-7,12,21H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.421 kcal/mol

Physical Properties
Molecular Weight: 286.35 g/mol	logS: -3.05995	SlogP: 3.1199	Reactive groups: 0

Topological Properties
Globularity: 0.0851131	Sterimol/B1: 2.40663	Sterimol/B2: 4.15034	Sterimol/B3: 4.93172
Sterimol/B4: 5.09868	Sterimol/L: 15.7512

Surface and Volume Properties
Accessible surface: 527.31	Positive charged surface: 338.525	Negative charged surface: 188.785	Volume: 279.5
Hydrophobic surface: 457.321	Hydrophilic surface: 69.989

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

MMs00710435
CHEMBRIDGE-ZINC02485385