MMsINC Database Search


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

MMsINC code: MMs00091300

Type: Neutral
Formula: C₂₀H₂₃FN₂

SMILES:

Fc1cc(ccc1)CN1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H23FN2/c21-20-10-4-8-19(16-20)17-23-14-12-22(13-15-23)11-5-9-18-6-2-1-3-7-18/h1-10,16H,11-15,17H2/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7625 kcal/mol

Physical Properties
Molecular Weight: 310.416 g/mol	logS: -3.87176	SlogP: 3.9231	Reactive groups: 0

Topological Properties
Globularity: 0.0446289	Sterimol/B1: 3.31482	Sterimol/B2: 3.35888	Sterimol/B3: 3.80981
Sterimol/B4: 7.0364	Sterimol/L: 17.9144

Surface and Volume Properties
Accessible surface: 601.932	Positive charged surface: 381.995	Negative charged surface: 219.938	Volume: 322.875
Hydrophobic surface: 575.951	Hydrophilic surface: 25.981

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00091301
ASINEX-ZINC00201484