MMsINC Database Search


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

MMsINC code: MMs01047736

Type: Neutral
Formula: C₂₅H₂₃FN₂O

SMILES:

Fc1ccccc1Cn1cc(c2c1cccc2)CCC(=O)NCc1ccccc1

InChI:

InChI=1/C25H23FN2O/c26-23-12-6-4-10-21(23)18-28-17-20(22-11-5-7-13-24(22)28)14-15-25(29)27-16-19-8-2-1-3-9-19/h1-13,17H,14-16,18H2,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5069 kcal/mol

Physical Properties
Molecular Weight: 386.47 g/mol	logS: -5.48909	SlogP: 5.61047	Reactive groups: 0

Topological Properties
Globularity: 0.101585	Sterimol/B1: 2.76615	Sterimol/B2: 4.49222	Sterimol/B3: 5.60697
Sterimol/B4: 7.35373	Sterimol/L: 17.0821

Surface and Volume Properties
Accessible surface: 688.455	Positive charged surface: 405.955	Negative charged surface: 278.049	Volume: 387.875
Hydrophobic surface: 617.134	Hydrophilic surface: 71.321

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.