MMsINC Database Search


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

MMsINC code: MMs00245884

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)C(=O)N(CC=1NC(=O)c2c(N=1)cccc2)C1CCCC1

InChI:

InChI=1/C21H20FN3O2/c22-15-11-9-14(10-12-15)21(27)25(16-5-1-2-6-16)13-19-23-18-8-4-3-7-17(18)20(26)24-19/h3-4,7-12,16H,1-2,5-6,13H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.404 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -5.27683	SlogP: 3.6841	Reactive groups: 0

Topological Properties
Globularity: 0.195333	Sterimol/B1: 2.96018	Sterimol/B2: 5.13977	Sterimol/B3: 5.78296
Sterimol/B4: 7.38907	Sterimol/L: 13.5829

Surface and Volume Properties
Accessible surface: 577.537	Positive charged surface: 341.915	Negative charged surface: 235.623	Volume: 339.5
Hydrophobic surface: 493.144	Hydrophilic surface: 84.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.