MMsINC Database Search


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

MMsINC code: MMs01938660

Type: Ionized
Formula: C₁₆H₂₁FN₃O₂+

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C16H20FN3O2/c17-13-2-3-14-12(10-13)11-15(19-14)16(21)18-4-1-5-20-6-8-22-9-7-20/h2-3,10-11,19H,1,4-9H2,(H,18,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5949 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -2.63556	SlogP: 0.342	Reactive groups: 0

Topological Properties
Globularity: 0.0347523	Sterimol/B1: 2.48363	Sterimol/B2: 4.024	Sterimol/B3: 4.43014
Sterimol/B4: 4.76632	Sterimol/L: 18.67

Surface and Volume Properties
Accessible surface: 570.482	Positive charged surface: 397.402	Negative charged surface: 167.67	Volume: 292.875
Hydrophobic surface: 461.95	Hydrophilic surface: 108.532

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01938659
IBS-ZINC05322448