MMsINC Database Search


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

MMsINC code: MMs00107145

Type: Tautomer
Formula: C₁₄H₁₄FN

SMILES:

Fc1ccc(cc1)CNCc1ccccc1

InChI:

InChI=1/C14H14FN/c15-14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7759 kcal/mol

Physical Properties
Molecular Weight: 215.271 g/mol	logS: -3.18826	SlogP: 3.6483	Reactive groups: 0

Topological Properties
Globularity: 0.109574	Sterimol/B1: 2.24768	Sterimol/B2: 3.61764	Sterimol/B3: 3.62716
Sterimol/B4: 4.65544	Sterimol/L: 14.278

Surface and Volume Properties
Accessible surface: 460.679	Positive charged surface: 259.481	Negative charged surface: 201.198	Volume: 220.375
Hydrophobic surface: 437.276	Hydrophilic surface: 23.403

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:

Parent related molecule:

MMs00107144
ASINEX-ZINC00280823