MMsINC Database Search


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

MMsINC code: MMs01566405

Type: Neutral
Formula: C₂₀H₂₂F₂N₂O₂

SMILES:

FC(F)Oc1cc(ccc1)C(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C20H22F2N2O2/c21-20(22)26-18-8-4-7-16(13-18)19(25)23-17-9-11-24(12-10-17)14-15-5-2-1-3-6-15/h1-8,13,17,20H,9-12,14H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5222 kcal/mol

Physical Properties
Molecular Weight: 360.404 g/mol	logS: -3.88343	SlogP: 4.3687	Reactive groups: 0

Topological Properties
Globularity: 0.0609288	Sterimol/B1: 2.52094	Sterimol/B2: 3.16977	Sterimol/B3: 4.55099
Sterimol/B4: 6.77433	Sterimol/L: 18.9428

Surface and Volume Properties
Accessible surface: 621.231	Positive charged surface: 376.067	Negative charged surface: 245.164	Volume: 337.125
Hydrophobic surface: 493.098	Hydrophilic surface: 128.133

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01566406
ENAMINE-ZINC04933051