MMsINC Database Search


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

MMsINC code: MMs03517785

Type: Neutral
Formula: C₂₃H₂₁FN₅O₂+

SMILES:

Fc1ccccc1CN1C(=O)c2[n+]3cc(n(c3[nH]c2N(C)C1=O)Cc1ccccc1)C

InChI:

InChI=1/C23H20FN5O2/c1-15-12-28-19-20(25-22(28)27(15)13-16-8-4-3-5-9-16)26(2)23(31)29(21(19)30)14-17-10-6-7-11-18(17)24/h3-12H,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6269 kcal/mol

Physical Properties
Molecular Weight: 418.452 g/mol	logS: -5.495	SlogP: 3.79572	Reactive groups: 0

Topological Properties
Globularity: 0.175975	Sterimol/B1: 2.16729	Sterimol/B2: 2.37124	Sterimol/B3: 6.55831
Sterimol/B4: 8.26875	Sterimol/L: 15.5763

Surface and Volume Properties
Accessible surface: 656.02	Positive charged surface: 439.477	Negative charged surface: 216.543	Volume: 381.625
Hydrophobic surface: 541.268	Hydrophilic surface: 114.752

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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.