MMsINC Database Search


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MMsINC code: MMs00530333

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

Oc1ccc(cc1)CC(NC(=O)C[NH+](CC)CC)(C)C

InChI:

InChI=1/C16H26N2O2/c1-5-18(6-2)12-15(20)17-16(3,4)11-13-7-9-14(19)10-8-13/h7-10,19H,5-6,11-12H2,1-4H3,(H,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1344 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -2.41287	SlogP: 0.75417	Reactive groups: 0

Topological Properties
Globularity: 0.0545955	Sterimol/B1: 2.14481	Sterimol/B2: 3.16149	Sterimol/B3: 3.63301
Sterimol/B4: 6.75068	Sterimol/L: 17.0191

Surface and Volume Properties
Accessible surface: 562.816	Positive charged surface: 401.293	Negative charged surface: 161.522	Volume: 307.75
Hydrophobic surface: 407.677	Hydrophilic surface: 155.139

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00530332
CHEMBLOCK-ZINC02192294