MMsINC Database Search


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MMsINC code: MMs02846268

Type: Ionized
Formula: C₁₃H₁₈F₃N₂O+

SMILES:

FC(F)(F)c1cc(ccc1)CC([NH2+]CC(=O)NC)C

InChI:

InChI=1/C13H17F3N2O/c1-9(18-8-12(19)17-2)6-10-4-3-5-11(7-10)13(14,15)16/h3-5,7,9,18H,6,8H2,1-2H3,(H,17,19)/p+1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8253 kcal/mol

Physical Properties
Molecular Weight: 275.294 g/mol	logS: -2.71879	SlogP: 1.25727	Reactive groups: 0

Topological Properties
Globularity: 0.17564	Sterimol/B1: 2.24428	Sterimol/B2: 3.62951	Sterimol/B3: 4.7807
Sterimol/B4: 7.31245	Sterimol/L: 13.8063

Surface and Volume Properties
Accessible surface: 511.269	Positive charged surface: 306.907	Negative charged surface: 204.362	Volume: 255.5
Hydrophobic surface: 320.531	Hydrophilic surface: 190.738

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

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Parent related molecule:

MMs02846267
PUBCHEM-ZINC02006033