MMsINC Database Search


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

MMsINC code: MMs00818010

Type: Ionized
Formula: C₂₁H₂₈FN₂O+

SMILES:

Fc1ccccc1N1CC[NH+](CC1)Cc1ccc(OCCCC)cc1

InChI:

InChI=1/C21H27FN2O/c1-2-3-16-25-19-10-8-18(9-11-19)17-23-12-14-24(15-13-23)21-7-5-4-6-20(21)22/h4-11H,2-3,12-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.005 kcal/mol

Physical Properties
Molecular Weight: 343.466 g/mol	logS: -4.49209	SlogP: 3.1761	Reactive groups: 0

Topological Properties
Globularity: 0.0339785	Sterimol/B1: 2.72465	Sterimol/B2: 3.77734	Sterimol/B3: 4.33621
Sterimol/B4: 5.71811	Sterimol/L: 21.5896

Surface and Volume Properties
Accessible surface: 656.849	Positive charged surface: 474.95	Negative charged surface: 181.899	Volume: 359.125
Hydrophobic surface: 598.507	Hydrophilic surface: 58.342

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

MMs00818009
CHEMBRIDGE-ZINC04980634