MMsINC Database Search


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

MMsINC code: MMs03435425

Type: Neutral
Formula: C₂₃H₂₃FN₅O₂+

SMILES:

Fc1ccc(cc1)CN1C(=O)c2[n+]3CCCN(c3[nH]c2N(C)C1=O)c1ccc(cc1)C

InChI:

InChI=1/C23H22FN5O2/c1-15-4-10-18(11-5-15)27-12-3-13-28-19-20(25-22(27)28)26(2)23(31)29(21(19)30)14-16-6-8-17(24)9-7-16/h4-11H,3,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3959 kcal/mol

Physical Properties
Molecular Weight: 420.468 g/mol	logS: -5.90436	SlogP: 4.03652	Reactive groups: 0

Topological Properties
Globularity: 0.0780821	Sterimol/B1: 3.60544	Sterimol/B2: 4.05923	Sterimol/B3: 4.17565
Sterimol/B4: 7.69591	Sterimol/L: 18.3952

Surface and Volume Properties
Accessible surface: 673.924	Positive charged surface: 457.108	Negative charged surface: 216.816	Volume: 390
Hydrophobic surface: 585.712	Hydrophilic surface: 88.212

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.