MMsINC Database Search


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

MMsINC code: MMs00644296

Type: Tautomer
Formula: C₁₈H₂₂F₂N₂+2

SMILES:

Fc1cccc(F)c1C[NH+]1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C18H20F2N2/c19-17-7-4-8-18(20)16(17)14-22-11-9-21(10-12-22)13-15-5-2-1-3-6-15/h1-8H,9-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6189 kcal/mol

Physical Properties
Molecular Weight: 304.384 g/mol	logS: -3.61214	SlogP: 0.9812	Reactive groups: 0

Topological Properties
Globularity: 0.105691	Sterimol/B1: 2.78095	Sterimol/B2: 3.37463	Sterimol/B3: 4.59281
Sterimol/B4: 6.48712	Sterimol/L: 15.6439

Surface and Volume Properties
Accessible surface: 552.817	Positive charged surface: 363.648	Negative charged surface: 189.169	Volume: 307.125
Hydrophobic surface: 514.749	Hydrophilic surface: 38.068

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

MMs00644295
CHEMBRIDGE-ZINC00759098