MMsINC Database Search


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MMsINC code: MMs01206679

Type: Ionized
Formula: C₁₈H₂₂F₃N₄O+

SMILES:

FC(F)(F)c1n(ncc1C(=O)N1CC[NH+](CC1)CC)Cc1ccccc1

InChI:

InChI=1/C18H21F3N4O/c1-2-23-8-10-24(11-9-23)17(26)15-12-22-25(16(15)18(19,20)21)13-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5425 kcal/mol

Physical Properties
Molecular Weight: 367.395 g/mol	logS: -3.08199	SlogP: 1.8887	Reactive groups: 0

Topological Properties
Globularity: 0.083247	Sterimol/B1: 2.95594	Sterimol/B2: 3.42649	Sterimol/B3: 4.69946
Sterimol/B4: 5.48626	Sterimol/L: 18.1264

Surface and Volume Properties
Accessible surface: 596.265	Positive charged surface: 396.366	Negative charged surface: 199.9	Volume: 336.125
Hydrophobic surface: 429.994	Hydrophilic surface: 166.271

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01206678
COMGENEX-ZINC06774615