MMsINC Database Search


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MMsINC code: MMs03041311

Type: Ionized
Formula: C₂₂H₂₈FN₂+

SMILES:

Fc1ccc(cc1)-c1[nH]c2c(cc(cc2)CCCC)c1CCCC[NH3+]

InChI:

InChI=1/C22H27FN2/c1-2-3-6-16-8-13-21-20(15-16)19(7-4-5-14-24)22(25-21)17-9-11-18(23)12-10-17/h8-13,15,25H,2-7,14,24H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3485 kcal/mol

Physical Properties
Molecular Weight: 339.478 g/mol	logS: -6.49006	SlogP: 4.88114	Reactive groups: 0

Topological Properties
Globularity: 0.0740643	Sterimol/B1: 2.94598	Sterimol/B2: 4.54768	Sterimol/B3: 6.38028
Sterimol/B4: 6.90005	Sterimol/L: 18.1082

Surface and Volume Properties
Accessible surface: 670.385	Positive charged surface: 476.848	Negative charged surface: 189.003	Volume: 363
Hydrophobic surface: 546.155	Hydrophilic surface: 124.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs03041310
PUBCHEM-ZINC03685929