MMsINC Database Search


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

MMsINC code: MMs03159996

Type: Neutral
Formula: C₂₀H₂₀FN₃O₃

SMILES:

Fc1cc(ccc1)C(=O)NNC(=O)CCC(=O)N1CCc2c(C1)cccc2

InChI:

InChI=1/C20H20FN3O3/c21-17-7-3-6-15(12-17)20(27)23-22-18(25)8-9-19(26)24-11-10-14-4-1-2-5-16(14)13-24/h1-7,12H,8-11,13H2,(H,22,25)(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4707 kcal/mol

Physical Properties
Molecular Weight: 369.396 g/mol	logS: -3.89267	SlogP: 2.21817	Reactive groups: 0

Topological Properties
Globularity: 0.0201938	Sterimol/B1: 2.14899	Sterimol/B2: 3.32906	Sterimol/B3: 4.58189
Sterimol/B4: 6.65552	Sterimol/L: 20.2878

Surface and Volume Properties
Accessible surface: 647.95	Positive charged surface: 374.137	Negative charged surface: 273.813	Volume: 341.375
Hydrophobic surface: 511.973	Hydrophilic surface: 135.977

Pharmacophoric Properties
Hydrogen bond donors: 2	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.