MMsINC Database Search


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

MMsINC code: MMs03955839

Type: Ionized
Formula: C₂₁H₂₆FN₂O+

SMILES:

Fc1ccccc1C[NH+]1CCC(CC1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C21H25FN2O/c1-16(17-7-3-2-4-8-17)23-21(25)18-11-13-24(14-12-18)15-19-9-5-6-10-20(19)22/h2-10,16,18H,11-15H2,1H3,(H,23,25)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5494 kcal/mol

Physical Properties
Molecular Weight: 341.45 g/mol	logS: -4.10346	SlogP: 2.8599	Reactive groups: 0

Topological Properties
Globularity: 0.0770166	Sterimol/B1: 2.95433	Sterimol/B2: 3.73814	Sterimol/B3: 4.32728
Sterimol/B4: 7.25934	Sterimol/L: 16.5752

Surface and Volume Properties
Accessible surface: 641.335	Positive charged surface: 414.984	Negative charged surface: 226.352	Volume: 350.875
Hydrophobic surface: 576.446	Hydrophilic surface: 64.889

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs03955838
VITASM-ZINC04679640