MMsINC Database Search


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MMsINC code: MMs01417773

Type: Ionized
Formula: C₂₀H₂₀F₂NO₂+

SMILES:

FC(F)Oc1ccc(cc1)C[NH+](Cc1c2c(ccc1O)cccc2)C

InChI:

InChI=1/C20H19F2NO2/c1-23(12-14-6-9-16(10-7-14)25-20(21)22)13-18-17-5-3-2-4-15(17)8-11-19(18)24/h2-11,20,24H,12-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5783 kcal/mol

Physical Properties
Molecular Weight: 344.381 g/mol	logS: -4.65002	SlogP: 4.3144	Reactive groups: 0

Topological Properties
Globularity: 0.0806575	Sterimol/B1: 2.72899	Sterimol/B2: 2.87316	Sterimol/B3: 4.50944
Sterimol/B4: 7.84045	Sterimol/L: 16.1622

Surface and Volume Properties
Accessible surface: 577.116	Positive charged surface: 343.16	Negative charged surface: 225.342	Volume: 329.125
Hydrophobic surface: 428.691	Hydrophilic surface: 148.425

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs01417772
ENAMINE-ZINC03397133