MMsINC Database Search


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MMsINC code: MMs00359212

Type: Ionized
Formula: C₁₆H₂₄FN₂O+

SMILES:

Fc1ccc(cc1)C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C

InChI:

InChI=1/C16H23FN2O/c1-15(2)9-13(10-16(3,4)19-15)18-14(20)11-5-7-12(17)8-6-11/h5-8,13,19H,9-10H2,1-4H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2613 kcal/mol

Physical Properties
Molecular Weight: 279.379 g/mol	logS: -3.42976	SlogP: 1.8385	Reactive groups: 0

Topological Properties
Globularity: 0.137434	Sterimol/B1: 2.16392	Sterimol/B2: 3.50889	Sterimol/B3: 5.43101
Sterimol/B4: 6.11701	Sterimol/L: 14.8733

Surface and Volume Properties
Accessible surface: 523.536	Positive charged surface: 336.605	Negative charged surface: 186.93	Volume: 286.375
Hydrophobic surface: 414.294	Hydrophilic surface: 109.242

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

search links for this molecule:

Parent related molecule:

MMs00359211
ASINEX-ZINC04675929