MMsINC Database Search


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

MMsINC code: MMs01197705

Type: Neutral
Formula: C₂₅H₂₇FN₄O

SMILES:

Fc1cc(ccc1)-c1nc(C)c(C)c(n1)N1CCN(CC1)C(=O)c1ccc(cc1)CC

InChI:

InChI=1/C25H27FN4O/c1-4-19-8-10-20(11-9-19)25(31)30-14-12-29(13-15-30)24-17(2)18(3)27-23(28-24)21-6-5-7-22(26)16-21/h5-11,16H,4,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.895 kcal/mol

Physical Properties
Molecular Weight: 418.516 g/mol	logS: -6.95337	SlogP: 4.42431	Reactive groups: 0

Topological Properties
Globularity: 0.107436	Sterimol/B1: 2.13819	Sterimol/B2: 5.20366	Sterimol/B3: 7.08053
Sterimol/B4: 7.55065	Sterimol/L: 17.5249

Surface and Volume Properties
Accessible surface: 715.859	Positive charged surface: 451.842	Negative charged surface: 259.094	Volume: 411.625
Hydrophobic surface: 634.586	Hydrophilic surface: 81.273

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: no related molecules available.