MMsINC Database Search


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

MMsINC code: MMs01374354

Type: Neutral
Formula: C₂₁H₂₁FN₂O

SMILES:

Fc1ccc(cc1)CCNC(=O)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C21H21FN2O/c22-16-8-5-14(6-9-16)11-12-23-21(25)15-7-10-20-18(13-15)17-3-1-2-4-19(17)24-20/h5-10,13,24H,1-4,11-12H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3511 kcal/mol

Physical Properties
Molecular Weight: 336.41 g/mol	logS: -5.03407	SlogP: 4.15821	Reactive groups: 0

Topological Properties
Globularity: 0.0272999	Sterimol/B1: 2.44269	Sterimol/B2: 4.25938	Sterimol/B3: 4.82036
Sterimol/B4: 4.90799	Sterimol/L: 20.4689

Surface and Volume Properties
Accessible surface: 614.239	Positive charged surface: 388.738	Negative charged surface: 219.593	Volume: 331.625
Hydrophobic surface: 541.052	Hydrophilic surface: 73.187

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.