MMsINC Database Search


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

MMsINC code: MMs02111673

Type: Neutral
Formula: C₁₈H₂₀F₂N₂O

SMILES:

Fc1ccc(cc1)C(O)CN1CCN(CC1)c1ccc(F)cc1

InChI:

InChI=1/C18H20F2N2O/c19-15-3-1-14(2-4-15)18(23)13-21-9-11-22(12-10-21)17-7-5-16(20)6-8-17/h1-8,18,23H,9-13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.841 kcal/mol

Physical Properties
Molecular Weight: 318.367 g/mol	logS: -3.51434	SlogP: 2.9159	Reactive groups: 0

Topological Properties
Globularity: 0.0351961	Sterimol/B1: 2.48089	Sterimol/B2: 3.42378	Sterimol/B3: 3.80575
Sterimol/B4: 5.1619	Sterimol/L: 18.7853

Surface and Volume Properties
Accessible surface: 551.915	Positive charged surface: 331.62	Negative charged surface: 220.295	Volume: 300.75
Hydrophobic surface: 501.303	Hydrophilic surface: 50.612

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02111674
KEYORGANICS-ZINC03050925