MMsINC Database Search


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

MMsINC code: MMs01413954

Type: Neutral
Formula: C₂₀H₁₈FN₃O₄

SMILES:

Fc1ccc(OCC(=O)C=2C(=O)N(C)C(=O)N(Cc3ccccc3)C=2N)cc1

InChI:

InChI=1/C20H18FN3O4/c1-23-19(26)17(16(25)12-28-15-9-7-14(21)8-10-15)18(22)24(20(23)27)11-13-5-3-2-4-6-13/h2-10H,11-12,22H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.34 kcal/mol

Physical Properties
Molecular Weight: 383.379 g/mol	logS: -4.49573	SlogP: 2.3045	Reactive groups: 1

Topological Properties
Globularity: 0.0568065	Sterimol/B1: 2.11972	Sterimol/B2: 3.88442	Sterimol/B3: 4.004
Sterimol/B4: 8.56952	Sterimol/L: 18.1703

Surface and Volume Properties
Accessible surface: 614.81	Positive charged surface: 373.113	Negative charged surface: 241.697	Volume: 341.375
Hydrophobic surface: 492.584	Hydrophilic surface: 122.226

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.