MMsINC Database Search


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

MMsINC code: MMs03054464

Type: Ionized
Formula: C₂₀H₂₈FN₃+2

SMILES:

Fc1ccccc1C([NH+]1CCC[NH2+]CC1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H26FN3/c1-23(2)17-10-8-16(9-11-17)20(18-6-3-4-7-19(18)21)24-14-5-12-22-13-15-24/h3-4,6-11,20,22H,5,12-15H2,1-2H3/p+2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.008 kcal/mol

Physical Properties
Molecular Weight: 329.463 g/mol	logS: -3.31539	SlogP: 0.9286	Reactive groups: 0

Topological Properties
Globularity: 0.151483	Sterimol/B1: 2.97307	Sterimol/B2: 4.75954	Sterimol/B3: 5.2001
Sterimol/B4: 7.90283	Sterimol/L: 15.0446

Surface and Volume Properties
Accessible surface: 597.236	Positive charged surface: 473.786	Negative charged surface: 123.449	Volume: 347.875
Hydrophobic surface: 537.365	Hydrophilic surface: 59.871

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

MMs03054463
PUBCHEM-ZINC03712296