MMsINC Database Search


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

MMsINC code: MMs01156351

Type: Neutral
Formula: C₁₉H₂₃FN₄O₂

SMILES:

Fc1ccc(NC(=O)CCN(C(=O)c2ncc(nc2)C)CC(C)C)cc1

InChI:

InChI=1/C19H23FN4O2/c1-13(2)12-24(19(26)17-11-21-14(3)10-22-17)9-8-18(25)23-16-6-4-15(20)5-7-16/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.041 kcal/mol

Physical Properties
Molecular Weight: 358.417 g/mol	logS: -2.27913	SlogP: 3.05112	Reactive groups: 0

Topological Properties
Globularity: 0.0744865	Sterimol/B1: 2.34777	Sterimol/B2: 2.96055	Sterimol/B3: 4.11467
Sterimol/B4: 10.5131	Sterimol/L: 16.1084

Surface and Volume Properties
Accessible surface: 629.448	Positive charged surface: 419.434	Negative charged surface: 210.014	Volume: 347.625
Hydrophobic surface: 518.18	Hydrophilic surface: 111.268

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.