MMsINC Database Search


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

MMsINC code: MMs01214938

Type: Neutral
Formula: C₁₄H₁₉FN₂O₂

SMILES:

Fc1ccccc1C(=O)\N=C(/OC)\NCCCCC

InChI:

InChI=1/C14H19FN2O2/c1-3-4-7-10-16-14(19-2)17-13(18)11-8-5-6-9-12(11)15/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.5644 kcal/mol

Physical Properties
Molecular Weight: 266.316 g/mol	logS: -3.94431	SlogP: 2.7481	Reactive groups: 0

Topological Properties
Globularity: 0.0471091	Sterimol/B1: 2.85713	Sterimol/B2: 4.03366	Sterimol/B3: 4.09584
Sterimol/B4: 7.21307	Sterimol/L: 16.3147

Surface and Volume Properties
Accessible surface: 541.165	Positive charged surface: 380.745	Negative charged surface: 160.42	Volume: 264.125
Hydrophobic surface: 463.676	Hydrophilic surface: 77.489

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

Ions/Tautomers related molecules: no related molecules available.