MMsINC Database Search


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

MMsINC code: MMs01712290

Type: Neutral
Formula: C₁₈H₂₁FN₂O

SMILES:

Fc1ccccc1NC(=O)N(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C18H21FN2O/c1-18(2,3)21(13-14-9-5-4-6-10-14)17(22)20-16-12-8-7-11-15(16)19/h4-12H,13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.645 kcal/mol

Physical Properties
Molecular Weight: 300.377 g/mol	logS: -4.36671	SlogP: 4.9247	Reactive groups: 0

Topological Properties
Globularity: 0.102298	Sterimol/B1: 3.07005	Sterimol/B2: 3.5506	Sterimol/B3: 3.8831
Sterimol/B4: 7.99277	Sterimol/L: 14.2559

Surface and Volume Properties
Accessible surface: 523.533	Positive charged surface: 298.55	Negative charged surface: 224.983	Volume: 299.625
Hydrophobic surface: 455.247	Hydrophilic surface: 68.286

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.