MMsINC Database Search


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

MMsINC code: MMs01134261

Type: Neutral
Formula: C₂₂H₂₃FN₄O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)N2CCN(CC2)CC)-c2ccccc2)cc1

InChI:

InChI=1/C22H23FN4O/c1-2-25-12-14-26(15-13-25)22(28)21-16-20(17-6-4-3-5-7-17)24-27(21)19-10-8-18(23)9-11-19/h3-11,16H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.312 kcal/mol

Physical Properties
Molecular Weight: 378.451 g/mol	logS: -4.79595	SlogP: 3.4561	Reactive groups: 0

Topological Properties
Globularity: 0.067408	Sterimol/B1: 2.26187	Sterimol/B2: 4.5165	Sterimol/B3: 4.89416
Sterimol/B4: 10.5252	Sterimol/L: 15.4869

Surface and Volume Properties
Accessible surface: 645.95	Positive charged surface: 401.433	Negative charged surface: 244.518	Volume: 366.875
Hydrophobic surface: 582.556	Hydrophilic surface: 63.394

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01134262
COMGENEX-ZINC04376742