MMsINC Database Search


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

MMsINC code: MMs02096276

Type: Neutral
Formula: C₁₉H₂₀FN₃O

SMILES:

Fc1ccc(cc1)C(=O)NC(C(C)C)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C19H20FN3O/c1-11(2)17(23-19(24)13-5-7-14(20)8-6-13)18-21-15-9-4-12(3)10-16(15)22-18/h4-11,17H,1-3H3,(H,21,22)(H,23,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6247 kcal/mol

Physical Properties
Molecular Weight: 325.387 g/mol	logS: -5.05008	SlogP: 4.23302	Reactive groups: 0

Topological Properties
Globularity: 0.0314586	Sterimol/B1: 2.85936	Sterimol/B2: 3.28912	Sterimol/B3: 4.03633
Sterimol/B4: 6.46553	Sterimol/L: 17.2538

Surface and Volume Properties
Accessible surface: 585.52	Positive charged surface: 335.104	Negative charged surface: 250.416	Volume: 315.875
Hydrophobic surface: 500.185	Hydrophilic surface: 85.335

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.