MMsINC Database Search


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MMsINC code: MMs01206671

Type: Ionized
Formula: C₁₆H₂₀F₃N₄O+

SMILES:

FC(F)(F)c1n(ncc1C(=O)NCC[NH+](C)C)Cc1ccccc1

InChI:

InChI=1/C16H19F3N4O/c1-22(2)9-8-20-15(24)13-10-21-23(14(13)16(17,18)19)11-12-6-4-3-5-7-12/h3-7,10H,8-9,11H2,1-2H3,(H,20,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3331 kcal/mol

Physical Properties
Molecular Weight: 341.357 g/mol	logS: -2.71193	SlogP: 1.4024	Reactive groups: 0

Topological Properties
Globularity: 0.107087	Sterimol/B1: 2.70385	Sterimol/B2: 4.50943	Sterimol/B3: 4.53814
Sterimol/B4: 5.40757	Sterimol/L: 15.6525

Surface and Volume Properties
Accessible surface: 578.957	Positive charged surface: 398.299	Negative charged surface: 180.659	Volume: 313.375
Hydrophobic surface: 390.773	Hydrophilic surface: 188.184

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:

MMs01206670
COMGENEX-ZINC06774608