MMsINC Database Search


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

CHEMDIV-ZINC01322781

MMsINC code: MMs00865436

Type: Ionized
Formula: C₂₅H₂₄FN₂O₂+

SMILES:

Fc1ccccc1OCc1cc(ccc1OC)C1[NH2+]CCc2c1[nH]c1c2cccc1

InChI:

InChI=1/C25H23FN2O2/c1-29-22-11-10-16(14-17(22)15-30-23-9-5-3-7-20(23)26)24-25-19(12-13-27-24)18-6-2-4-8-21(18)28-25/h2-11,14,24,27-28H,12-13,15H2,1H3/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1826 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 403.477 g/mol	logS: -5.65922	SlogP: 4.46537	Reactive groups: 0

Topological Properties
Globularity: 0.112305	Sterimol/B1: 2.11752	Sterimol/B2: 3.41446	Sterimol/B3: 6.00878
Sterimol/B4: 10.0602	Sterimol/L: 19.4163

Surface and Volume Properties
Accessible surface: 708.367	Positive charged surface: 473.93	Negative charged surface: 229.002	Volume: 394
Hydrophobic surface: 645.155	Hydrophilic surface: 63.212

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:

MMs00865435
CHEMDIV-ZINC01322781