MMsINC Database Search


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

MMsINC code: MMs00958893

Type: Neutral
Formula: C₂₃H₁₅F₂N₃O

SMILES:

Fc1ccccc1C1N(C(=O)c2[nH]nc(c12)-c1ccc(F)cc1)c1ccccc1

InChI:

InChI=1/C23H15F2N3O/c24-15-12-10-14(11-13-15)20-19-21(27-26-20)23(29)28(16-6-2-1-3-7-16)22(19)17-8-4-5-9-18(17)25/h1-13,22H,(H,26,27)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.818 kcal/mol

Physical Properties
Molecular Weight: 387.389 g/mol	logS: -6.71328	SlogP: 5.2002	Reactive groups: 0

Topological Properties
Globularity: 0.153327	Sterimol/B1: 3.24351	Sterimol/B2: 4.76818	Sterimol/B3: 5.9235
Sterimol/B4: 6.43515	Sterimol/L: 15.6746

Surface and Volume Properties
Accessible surface: 583.724	Positive charged surface: 298.743	Negative charged surface: 284.981	Volume: 348.5
Hydrophobic surface: 482.635	Hydrophilic surface: 101.089

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.