MMsINC Database Search


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

MMsINC code: MMs01049733

Type: Neutral
Formula: C₂₃H₂₄FN₃O

SMILES:

Fc1cc(ccc1)-c1nc(c2n1CCCCC2)C(=O)N(C)c1ccccc1C

InChI:

InChI=1/C23H24FN3O/c1-16-9-5-6-12-19(16)26(2)23(28)21-20-13-4-3-7-14-27(20)22(25-21)17-10-8-11-18(24)15-17/h5-6,8-12,15H,3-4,7,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.688 kcal/mol

Physical Properties
Molecular Weight: 377.463 g/mol	logS: -5.98324	SlogP: 5.26699	Reactive groups: 0

Topological Properties
Globularity: 0.15359	Sterimol/B1: 2.24375	Sterimol/B2: 4.19524	Sterimol/B3: 6.01846
Sterimol/B4: 8.61499	Sterimol/L: 12.5194

Surface and Volume Properties
Accessible surface: 599.329	Positive charged surface: 400.421	Negative charged surface: 198.908	Volume: 369.875
Hydrophobic surface: 573.981	Hydrophilic surface: 25.348

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.