MMsINC Database Search


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

MMsINC code: MMs00990731

Type: Neutral
Formula: C₂₂H₂₁FN₂O₂

SMILES:

Fc1ccccc1CNC(=O)Cn1c(cc(C(=O)C)c1C)-c1ccccc1

InChI:

InChI=1/C22H21FN2O2/c1-15-19(16(2)26)12-21(17-8-4-3-5-9-17)25(15)14-22(27)24-13-18-10-6-7-11-20(18)23/h3-12H,13-14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5533 kcal/mol

Physical Properties
Molecular Weight: 364.42 g/mol	logS: -4.9784	SlogP: 4.65442	Reactive groups: 0

Topological Properties
Globularity: 0.0364345	Sterimol/B1: 2.30338	Sterimol/B2: 2.45175	Sterimol/B3: 4.19011
Sterimol/B4: 10.1801	Sterimol/L: 17.7084

Surface and Volume Properties
Accessible surface: 623.774	Positive charged surface: 344.25	Negative charged surface: 279.524	Volume: 356.5
Hydrophobic surface: 547.239	Hydrophilic surface: 76.535

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.