MMsINC Database Search


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

CHEMDIV-ZINC04712563

MMsINC code: MMs00943605

Type: Ionized
Formula: C₂₅H₃₃FN₃O₂+

SMILES:

Fc1ccc(cc1)CN1C(CCC1=O)C(=O)NCCC[NH+](Cc1ccccc1)C(C)C

InChI:

InChI=1/C25H32FN3O2/c1-19(2)28(17-20-7-4-3-5-8-20)16-6-15-27-25(31)23-13-14-24(30)29(23)18-21-9-11-22(26)12-10-21/h3-5,7-12,19,23H,6,13-18H2,1-2H3,(H,27,31)/p+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5119 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.556 g/mol	logS: -4.62269	SlogP: 2.8493	Reactive groups: 0

Topological Properties
Globularity: 0.134505	Sterimol/B1: 3.27628	Sterimol/B2: 3.89638	Sterimol/B3: 6.62142
Sterimol/B4: 8.8756	Sterimol/L: 17.895

Surface and Volume Properties
Accessible surface: 763.876	Positive charged surface: 486.224	Negative charged surface: 277.652	Volume: 440.625
Hydrophobic surface: 644.284	Hydrophilic surface: 119.592

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:

MMs00943604
CHEMDIV-ZINC04712563