MMsINC Database Search


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

MMsINC code: MMs01138901

Type: Neutral
Formula: C₂₀H₂₃FN₄O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)NCCC(C)C)-c2n(ccc2)C)cc1

InChI:

InChI=1/C20H23FN4O/c1-14(2)10-11-22-20(26)19-13-17(18-5-4-12-24(18)3)23-25(19)16-8-6-15(21)7-9-16/h4-9,12-14H,10-11H2,1-3H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1106 kcal/mol

Physical Properties
Molecular Weight: 354.429 g/mol	logS: -4.39345	SlogP: 4.152	Reactive groups: 0

Topological Properties
Globularity: 0.038844	Sterimol/B1: 2.42116	Sterimol/B2: 3.79069	Sterimol/B3: 4.77946
Sterimol/B4: 10.0813	Sterimol/L: 16.7249

Surface and Volume Properties
Accessible surface: 650.274	Positive charged surface: 398.257	Negative charged surface: 252.017	Volume: 348.375
Hydrophobic surface: 536.617	Hydrophilic surface: 113.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.