MMsINC Database Search


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MMsINC code: MMs02843630

Type: Ionized
Formula: C₂₂H₂₇F₃NO₂+

SMILES:

FC(F)(F)c1ccc(cc1)C1CC(Oc2c1ccc(OCC[NH+](C)C)c2)(C)C

InChI:

InChI=1/C22H26F3NO2/c1-21(2)14-19(15-5-7-16(8-6-15)22(23,24)25)18-10-9-17(13-20(18)28-21)27-12-11-26(3)4/h5-10,13,19H,11-12,14H2,1-4H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2797 kcal/mol

Physical Properties
Molecular Weight: 394.457 g/mol	logS: -5.09821	SlogP: 4.2332	Reactive groups: 0

Topological Properties
Globularity: 0.0730576	Sterimol/B1: 2.50394	Sterimol/B2: 2.78729	Sterimol/B3: 4.89233
Sterimol/B4: 9.76247	Sterimol/L: 17.9514

Surface and Volume Properties
Accessible surface: 675.616	Positive charged surface: 446.27	Negative charged surface: 229.346	Volume: 379.25
Hydrophobic surface: 482.325	Hydrophilic surface: 193.291

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02843629
PUBCHEM-ZINC02001372