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MMsINC code: MMs01216655

Type: Tautomer
Formula: C₁₆H₂₄FN₃O₃

SMILES:

Fc1ccccc1C(=O)\N=C(/OCCOC)\NCCCN(C)C

InChI:

InChI=1/C16H24FN3O3/c1-20(2)10-6-9-18-16(23-12-11-22-3)19-15(21)13-7-4-5-8-14(13)17/h4-5,7-8H,6,9-12H2,1-3H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7717 kcal/mol

Physical Properties
Molecular Weight: 325.384 g/mol	logS: -2.62719	SlogP: 1.5262	Reactive groups: 0

Topological Properties
Globularity: 0.0600826	Sterimol/B1: 2.71128	Sterimol/B2: 3.96337	Sterimol/B3: 4.39985
Sterimol/B4: 10.5198	Sterimol/L: 16.1012

Surface and Volume Properties
Accessible surface: 638.099	Positive charged surface: 503.507	Negative charged surface: 134.592	Volume: 321.875
Hydrophobic surface: 577.716	Hydrophilic surface: 60.383

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:

Parent related molecule:

MMs01216654
COMGENEX-ZINC06838693