MMsINC Database Search


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

MMsINC code: MMs00852441

Type: Neutral
Formula: C₁₇H₁₅FN₂O

SMILES:

Fc1cc(ccc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C17H15FN2O/c18-15-6-3-5-14(12-15)17(21)19-9-11-20-10-8-13-4-1-2-7-16(13)20/h1-8,10,12H,9,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9937 kcal/mol

Physical Properties
Molecular Weight: 282.318 g/mol	logS: -3.80424	SlogP: 3.4768	Reactive groups: 0

Topological Properties
Globularity: 0.0631235	Sterimol/B1: 3.04172	Sterimol/B2: 3.84561	Sterimol/B3: 4.04785
Sterimol/B4: 6.29807	Sterimol/L: 16.8194

Surface and Volume Properties
Accessible surface: 530.914	Positive charged surface: 278.464	Negative charged surface: 246.607	Volume: 274.5
Hydrophobic surface: 471.02	Hydrophilic surface: 59.894

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.