MMsINC Database Search


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

MMsINC code: MMs03066473

Type: Ionized
Formula: C₂₂H₂₇F₂N₂O+

SMILES:

Fc1cc(F)cc2c1[nH]c(-c1ccc(OCCCC)cc1)c2CCCC[NH3+]

InChI:

InChI=1/C22H26F2N2O/c1-2-3-12-27-17-9-7-15(8-10-17)21-18(6-4-5-11-25)19-13-16(23)14-20(24)22(19)26-21/h7-10,13-14,26H,2-6,11-12,25H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5865 kcal/mol

Physical Properties
Molecular Weight: 373.467 g/mol	logS: -5.86004	SlogP: 4.85657	Reactive groups: 0

Topological Properties
Globularity: 0.0506451	Sterimol/B1: 2.98465	Sterimol/B2: 4.39107	Sterimol/B3: 5.99456
Sterimol/B4: 7.65617	Sterimol/L: 19.8964

Surface and Volume Properties
Accessible surface: 700.499	Positive charged surface: 489.957	Negative charged surface: 205.872	Volume: 373.75
Hydrophobic surface: 570.486	Hydrophilic surface: 130.013

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03066472
PUBCHEM-ZINC03740716