MMsINC Database Search


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

MMsINC code: MMs00590831

Type: Neutral
Formula: C₁₂H₁₇FN₂O

SMILES:

Fc1ccccc1CNC(=O)NC(CC)C

InChI:

InChI=1/C12H17FN2O/c1-3-9(2)15-12(16)14-8-10-6-4-5-7-11(10)13/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)=-9.56325 kcal/mol

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

Topological Properties
Globularity: 0.0760488	Sterimol/B1: 2.10021	Sterimol/B2: 2.88622	Sterimol/B3: 3.90801
Sterimol/B4: 5.91545	Sterimol/L: 14.3733

Surface and Volume Properties
Accessible surface: 475.883	Positive charged surface: 301.09	Negative charged surface: 174.793	Volume: 227.125
Hydrophobic surface: 373.406	Hydrophilic surface: 102.477

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.