MMsINC Database Search


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

MMsINC code: MMs00123415

Type: Neutral
Formula: C₂₂H₂₁FN₂O

SMILES:

Fc1ccccc1CN1CCN(CC1)C(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H21FN2O/c23-21-11-4-2-7-18(21)16-24-12-14-25(15-13-24)22(26)20-10-5-8-17-6-1-3-9-19(17)20/h1-11H,12-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.44 kcal/mol

Physical Properties
Molecular Weight: 348.421 g/mol	logS: -5.41251	SlogP: 4.2033	Reactive groups: 0

Topological Properties
Globularity: 0.138672	Sterimol/B1: 2.26403	Sterimol/B2: 4.19121	Sterimol/B3: 5.27867
Sterimol/B4: 6.11868	Sterimol/L: 15.7541

Surface and Volume Properties
Accessible surface: 599.637	Positive charged surface: 362.12	Negative charged surface: 227.252	Volume: 339.75
Hydrophobic surface: 568.089	Hydrophilic surface: 31.548

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

MMs00123416
ASINEX-ZINC00355329