MMsINC Database Search


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

MMsINC code: MMs01164978

Type: Neutral
Formula: C₂₅H₂₁FN₂O₂

SMILES:

Fc1ccccc1C(=O)NCc1c2c(ccnc2)c(cc1)-c1cc(C)c(OC)cc1

InChI:

InChI=1/C25H21FN2O2/c1-16-13-17(8-10-24(16)30-2)19-9-7-18(22-15-27-12-11-20(19)22)14-28-25(29)21-5-3-4-6-23(21)26/h3-13,15H,14H2,1-2H3,(H,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.756 kcal/mol

Physical Properties
Molecular Weight: 400.453 g/mol	logS: -6.85086	SlogP: 5.55432	Reactive groups: 0

Topological Properties
Globularity: 0.0744053	Sterimol/B1: 2.47085	Sterimol/B2: 2.56185	Sterimol/B3: 6.30498
Sterimol/B4: 6.49537	Sterimol/L: 20.1822

Surface and Volume Properties
Accessible surface: 679.413	Positive charged surface: 428.143	Negative charged surface: 239.166	Volume: 384
Hydrophobic surface: 619.612	Hydrophilic surface: 59.801

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.