MMsINC Database Search


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

MMsINC code: MMs00700154

Type: Neutral
Formula: C₁₃H₁₉FN₂O

SMILES:

Fc1ccccc1CN1CCNCC1CCO

InChI:

InChI=1/C13H19FN2O/c14-13-4-2-1-3-11(13)10-16-7-6-15-9-12(16)5-8-17/h1-4,12,15,17H,5-10H2/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7835 kcal/mol

Physical Properties
Molecular Weight: 238.306 g/mol	logS: -1.46632	SlogP: 1.2483	Reactive groups: 0

Topological Properties
Globularity: 0.123898	Sterimol/B1: 2.79961	Sterimol/B2: 4.32186	Sterimol/B3: 4.45398
Sterimol/B4: 5.17019	Sterimol/L: 13.4449

Surface and Volume Properties
Accessible surface: 454.277	Positive charged surface: 330.464	Negative charged surface: 123.813	Volume: 236.875
Hydrophobic surface: 363.113	Hydrophilic surface: 91.164

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00700155
CHEMBRIDGE-ZINC01926566