MMsINC Database Search


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

MMsINC code: MMs01210340

Type: Neutral
Formula: C₂₃H₂₅FN₂O

SMILES:

Fc1cc(ccc1)Cn1c(C(=O)Nc2ccc(cc2)C(C)C)c(cc1C)C

InChI:

InChI=1/C23H25FN2O/c1-15(2)19-8-10-21(11-9-19)25-23(27)22-16(3)12-17(4)26(22)14-18-6-5-7-20(24)13-18/h5-13,15H,14H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0068 kcal/mol

Physical Properties
Molecular Weight: 364.464 g/mol	logS: -5.88612	SlogP: 5.93444	Reactive groups: 0

Topological Properties
Globularity: 0.0778821	Sterimol/B1: 2.22865	Sterimol/B2: 2.30179	Sterimol/B3: 5.43247
Sterimol/B4: 9.65054	Sterimol/L: 16.3031

Surface and Volume Properties
Accessible surface: 644.635	Positive charged surface: 378.707	Negative charged surface: 265.927	Volume: 373.25
Hydrophobic surface: 563.389	Hydrophilic surface: 81.246

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.