MMsINC Database Search


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

MMsINC code: MMs00939777

Type: Neutral
Formula: C₂₃H₂₃FN₄

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3N(CCCC)C)-c2ccccc2)cc1

InChI:

InChI=1/C23H23FN4/c1-3-4-14-27(2)22-21-20(17-8-6-5-7-9-17)15-28(23(21)26-16-25-22)19-12-10-18(24)11-13-19/h5-13,15-16H,3-4,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.553 kcal/mol

Physical Properties
Molecular Weight: 374.463 g/mol	logS: -7.5368	SlogP: 5.4629	Reactive groups: 0

Topological Properties
Globularity: 0.102653	Sterimol/B1: 2.47281	Sterimol/B2: 4.96488	Sterimol/B3: 5.70771
Sterimol/B4: 6.60829	Sterimol/L: 17.9942

Surface and Volume Properties
Accessible surface: 647.401	Positive charged surface: 427.06	Negative charged surface: 217.353	Volume: 373
Hydrophobic surface: 568.406	Hydrophilic surface: 78.995

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.