MMsINC Database Search


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

MMsINC code: MMs01160452

Type: Ionized
Formula: C₂₃H₂₈FN₂O₂+

SMILES:

Fc1ccccc1Cn1cccc1C[NH+](Cc1ccccc1)CC(O)COC

InChI:

InChI=1/C23H27FN2O2/c1-28-18-22(27)17-25(14-19-8-3-2-4-9-19)16-21-11-7-13-26(21)15-20-10-5-6-12-23(20)24/h2-13,22,27H,14-18H2,1H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0643 kcal/mol

Physical Properties
Molecular Weight: 383.487 g/mol	logS: -3.49297	SlogP: 3.0671	Reactive groups: 0

Topological Properties
Globularity: 0.206756	Sterimol/B1: 2.78484	Sterimol/B2: 4.49737	Sterimol/B3: 6.62471
Sterimol/B4: 7.13598	Sterimol/L: 15.9826

Surface and Volume Properties
Accessible surface: 650.349	Positive charged surface: 458.148	Negative charged surface: 192.201	Volume: 397.125
Hydrophobic surface: 597.237	Hydrophilic surface: 53.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

Parent related molecule:

MMs01160451
COMGENEX-ZINC04781902