MMsINC Database Search


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

MMsINC code: MMs03064128

Type: Ionized
Formula: C₁₈H₁₈FN₂O+

SMILES:

Fc1cc(C2[NH2+]CCc3c2[nH]c2c3cccc2)c(OC)cc1

InChI:

InChI=1/C18H17FN2O/c1-22-16-7-6-11(19)10-14(16)17-18-13(8-9-20-17)12-4-2-3-5-15(12)21-18/h2-7,10,17,20-21H,8-9H2,1H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5159 kcal/mol

Physical Properties
Molecular Weight: 297.353 g/mol	logS: -3.84094	SlogP: 2.61997	Reactive groups: 0

Topological Properties
Globularity: 0.122377	Sterimol/B1: 2.19461	Sterimol/B2: 4.54879	Sterimol/B3: 5.40267
Sterimol/B4: 5.6952	Sterimol/L: 14.7028

Surface and Volume Properties
Accessible surface: 527.753	Positive charged surface: 365.797	Negative charged surface: 156.403	Volume: 290.125
Hydrophobic surface: 474.133	Hydrophilic surface: 53.62

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

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:

MMs03064127
PUBCHEM-ZINC03736695