MMsINC Database Search


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MMsINC code: MMs03791465

Type: Ionized
Formula: C₁₈H₂₀F₃N₂O+

SMILES:

FC(F)(F)c1cc(N2CC[NH+](CC2)Cc2ccccc2O)ccc1

InChI:

InChI=1/C18H19F3N2O/c19-18(20,21)15-5-3-6-16(12-15)23-10-8-22(9-11-23)13-14-4-1-2-7-17(14)24/h1-7,12,24H,8-11,13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.946 kcal/mol

Physical Properties
Molecular Weight: 337.365 g/mol	logS: -3.79713	SlogP: 2.894	Reactive groups: 0

Topological Properties
Globularity: 0.087568	Sterimol/B1: 3.44745	Sterimol/B2: 3.53529	Sterimol/B3: 4.41083
Sterimol/B4: 5.33747	Sterimol/L: 16.5012

Surface and Volume Properties
Accessible surface: 568.151	Positive charged surface: 331.231	Negative charged surface: 236.92	Volume: 310
Hydrophobic surface: 414.705	Hydrophilic surface: 153.446

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

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Parent related molecule:

MMs03791464
PUBCHEM-ZINC06548351