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MMsINC code: MMs02839973

Type: Ionized
Formula: C₁₆H₂₅N₂O₃+

SMILES:

O(C(=O)c1ccc(NC(=O)C([NH2+]CCCC)C)cc1)CC

InChI:

InChI=1/C16H24N2O3/c1-4-6-11-17-12(3)15(19)18-14-9-7-13(8-10-14)16(20)21-5-2/h7-10,12,17H,4-6,11H2,1-3H3,(H,18,19)/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0477 kcal/mol

Physical Properties
Molecular Weight: 293.387 g/mol	logS: -3.40987	SlogP: 1.5538	Reactive groups: 0

Topological Properties
Globularity: 0.0209883	Sterimol/B1: 2.52615	Sterimol/B2: 2.9943	Sterimol/B3: 3.80644
Sterimol/B4: 6.79656	Sterimol/L: 20.3961

Surface and Volume Properties
Accessible surface: 614.406	Positive charged surface: 436.938	Negative charged surface: 177.469	Volume: 309.875
Hydrophobic surface: 457.485	Hydrophilic surface: 156.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02839972
PUBCHEM-ZINC01997245