MMsINC Database Search


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

MMsINC code: MMs02635128

Type: Neutral
Formula: C₁₂H₁₇FN₂O

SMILES:

Fc1ccc(cc1)CNC(=O)NC(CC)C

InChI:

InChI=1/C12H17FN2O/c1-3-9(2)15-12(16)14-8-10-4-6-11(13)7-5-10/h4-7,9H,3,8H2,1-2H3,(H2,14,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.58395 kcal/mol

Physical Properties
Molecular Weight: 224.279 g/mol	logS: -2.5234	SlogP: 2.6898	Reactive groups: 1

Topological Properties
Globularity: 0.0657044	Sterimol/B1: 2.1606	Sterimol/B2: 2.97289	Sterimol/B3: 3.72826
Sterimol/B4: 6.00023	Sterimol/L: 14.6236

Surface and Volume Properties
Accessible surface: 476.848	Positive charged surface: 303.327	Negative charged surface: 173.521	Volume: 226.5
Hydrophobic surface: 372.993	Hydrophilic surface: 103.855

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.