MMsINC Database Search


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

MMsINC code: MMs02735439

Type: Neutral
Formula: C₂₁H₂₁FN₂O₃

SMILES:

Fc1ccc(cc1)CN(Cc1oc(cc1)C)C(=O)Nc1ccccc1OC

InChI:

InChI=1/C21H21FN2O3/c1-15-7-12-18(27-15)14-24(13-16-8-10-17(22)11-9-16)21(25)23-19-5-3-4-6-20(19)26-2/h3-12H,13-14H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3573 kcal/mol

Physical Properties
Molecular Weight: 368.408 g/mol	logS: -5.26832	SlogP: 5.50282	Reactive groups: 0

Topological Properties
Globularity: 0.201238	Sterimol/B1: 2.17342	Sterimol/B2: 4.39643	Sterimol/B3: 5.54655
Sterimol/B4: 12.2862	Sterimol/L: 13.7438

Surface and Volume Properties
Accessible surface: 649.644	Positive charged surface: 391.624	Negative charged surface: 258.02	Volume: 352.875
Hydrophobic surface: 608.611	Hydrophilic surface: 41.033

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.