MMsINC Database Search


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

MMsINC code: MMs01977202

Type: Neutral
Formula: C₁₈H₁₈FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NC(C)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C18H18FN3O/c1-3-22-16-7-5-4-6-15(16)21-17(22)12(2)20-18(23)13-8-10-14(19)11-9-13/h4-12H,3H2,1-2H3,(H,20,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5253 kcal/mol

Physical Properties
Molecular Weight: 311.36 g/mol	logS: -4.39384	SlogP: 4.0482	Reactive groups: 0

Topological Properties
Globularity: 0.07195	Sterimol/B1: 2.42092	Sterimol/B2: 3.28555	Sterimol/B3: 4.36405
Sterimol/B4: 8.19203	Sterimol/L: 16.029

Surface and Volume Properties
Accessible surface: 563.268	Positive charged surface: 310.202	Negative charged surface: 253.066	Volume: 302.5
Hydrophobic surface: 467.676	Hydrophilic surface: 95.592

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.