MMsINC Database Search


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

MMsINC code: MMs00417641

Type: Ionized
Formula: C₁₄H₂₁FN₃O+

SMILES:

Fc1ccc(cc1)CNC(=O)CN1CC[NH+](CC1)C

InChI:

InChI=1/C14H20FN3O/c1-17-6-8-18(9-7-17)11-14(19)16-10-12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.232 kcal/mol

Physical Properties
Molecular Weight: 266.34 g/mol	logS: -1.74622	SlogP: -0.4614	Reactive groups: 0

Topological Properties
Globularity: 0.0536435	Sterimol/B1: 3.11591	Sterimol/B2: 3.17733	Sterimol/B3: 3.98798
Sterimol/B4: 4.79745	Sterimol/L: 17.0799

Surface and Volume Properties
Accessible surface: 531.403	Positive charged surface: 399.317	Negative charged surface: 132.086	Volume: 268
Hydrophobic surface: 434.998	Hydrophilic surface: 96.405

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:

MMs00417640
ASINEX-ZINC04968614