MMsINC Database Search


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

MMsINC code: MMs02654231

Type: Neutral
Formula: C₂₀H₂₀FN₃O

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)NC(CC)C)-c1ccccc1

InChI:

InChI=1/C20H20FN3O/c1-3-14(2)22-20(25)19-13-18(16-11-7-8-12-17(16)21)23-24(19)15-9-5-4-6-10-15/h4-14H,3H2,1-2H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2267 kcal/mol

Physical Properties
Molecular Weight: 337.398 g/mol	logS: -5.38419	SlogP: 4.2067	Reactive groups: 0

Topological Properties
Globularity: 0.0846299	Sterimol/B1: 2.06942	Sterimol/B2: 2.48794	Sterimol/B3: 5.51545
Sterimol/B4: 10.5629	Sterimol/L: 14.965

Surface and Volume Properties
Accessible surface: 599.383	Positive charged surface: 347.582	Negative charged surface: 251.801	Volume: 331
Hydrophobic surface: 519.233	Hydrophilic surface: 80.15

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.