MMsINC Database Search


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

MMsINC code: MMs01431389

Type: Neutral
Formula: C₁₆H₂₃FN₂O

SMILES:

Fc1ccc(cc1)C(NC(=O)CN1CCCCCC1)C

InChI:

InChI=1/C16H23FN2O/c1-13(14-6-8-15(17)9-7-14)18-16(20)12-19-10-4-2-3-5-11-19/h6-9,13H,2-5,10-12H2,1H3,(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5984 kcal/mol

Physical Properties
Molecular Weight: 278.371 g/mol	logS: -3.00701	SlogP: 2.9744	Reactive groups: 0

Topological Properties
Globularity: 0.0837998	Sterimol/B1: 1.969	Sterimol/B2: 3.50574	Sterimol/B3: 4.22363
Sterimol/B4: 5.70836	Sterimol/L: 16.4871

Surface and Volume Properties
Accessible surface: 539.192	Positive charged surface: 369.915	Negative charged surface: 169.277	Volume: 282.75
Hydrophobic surface: 491.834	Hydrophilic surface: 47.358

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules

MMs01431390
ENAMINE-ZINC03420078