MMsINC Database Search


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

MMsINC code: MMs00840751

Type: Neutral
Formula: C₁₈H₁₅FN₂

SMILES:

Fc1ccc(Nc2c3CCCc3nc3c2cccc3)cc1

InChI:

InChI=1/C18H15FN2/c19-12-8-10-13(11-9-12)20-18-14-4-1-2-6-16(14)21-17-7-3-5-15(17)18/h1-2,4,6,8-11H,3,5,7H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9059 kcal/mol

Physical Properties
Molecular Weight: 278.33 g/mol	logS: -4.46231	SlogP: 4.60614	Reactive groups: 0

Topological Properties
Globularity: 0.169755	Sterimol/B1: 2.62162	Sterimol/B2: 3.05659	Sterimol/B3: 4.73041
Sterimol/B4: 9.34119	Sterimol/L: 12.5086

Surface and Volume Properties
Accessible surface: 498.653	Positive charged surface: 296.061	Negative charged surface: 199.809	Volume: 269.5
Hydrophobic surface: 464.863	Hydrophilic surface: 33.79

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.