MMsINC Database Search


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

MMsINC code: MMs00982868

Type: Ionized
Formula: C₂₄H₂₇FN₃O₂+

SMILES:

Fc1ccccc1-c1oc(C)c(n1)C[NH+]1CCC(CC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C24H26FN3O2/c1-17-22(27-24(30-17)20-9-5-6-10-21(20)25)16-28-13-11-19(12-14-28)23(29)26-15-18-7-3-2-4-8-18/h2-10,19H,11-16H2,1H3,(H,26,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6138 kcal/mol

Physical Properties
Molecular Weight: 408.497 g/mol	logS: -5.74275	SlogP: 3.43322	Reactive groups: 0

Topological Properties
Globularity: 0.0499423	Sterimol/B1: 2.6247	Sterimol/B2: 2.66143	Sterimol/B3: 4.7669
Sterimol/B4: 9.66657	Sterimol/L: 19.0819

Surface and Volume Properties
Accessible surface: 727.511	Positive charged surface: 475.715	Negative charged surface: 251.795	Volume: 406.125
Hydrophobic surface: 647.092	Hydrophilic surface: 80.419

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

Parent related molecule:

MMs00982867
CHEMDIV-ZINC05043785